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PUBCHEM-ZINC04782703

 MMsINC code: MMs03171021
Type: Neutral
Formula: C27H25N5O6S
SMILES:   S\1\C(=C\c2cc(OC)c(Oc3ncc([N+](=O)[O-])cc3)cc2)\C(=O)N(C)/C/
1=N\c1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C27H25N5O6S/c1-30-26(33)24(39-27(30)29-19-4-6-20(7-5-19)31-11-13-37-14-12-31)16-18-3-9-22(23(15-18)36-2)38-25-10-8-21(17-28-25)32(34)35/h3-10,15-17H,11-14H2,1-2H3/b24-16-,29-27+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=267.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.592 g/mol  logS: -6.79863  SlogP: 4.8611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387777  Sterimol/B1: 3.6687  Sterimol/B2: 3.93466  Sterimol/B3: 4.54038
  Sterimol/B4: 7.77715  Sterimol/L: 23.8049 
 
 Surface and Volume Properties
  Accessible surface: 831.374  Positive charged surface: 532.058  Negative charged surface: 299.316  Volume: 480.875
  Hydrophobic surface: 623.197  Hydrophilic surface: 208.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.