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CHEMSTAR-ZINC04092411

 MMsINC code: MMs01102330
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)=236.8 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: 0.0475897  Sterimol/B1: 2.07777  Sterimol/B2: 3.47711  Sterimol/B3: 6.45169
  Sterimol/B4: 9.68758  Sterimol/L: 25.2232 
 
 Surface and Volume Properties
  Accessible surface: 853.332  Positive charged surface: 570.447  Negative charged surface: 282.884  Volume: 485
  Hydrophobic surface: 676.751  Hydrophilic surface: 176.581
 
 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.