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NCID-ZINC05837613

 MMsINC code: MMs02504901
Type: Neutral
Formula: C28H31N3O4S
SMILES:   S(CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)Nc1ccccc1)c1ccc([N+](=O)[
O-])cc1
InChI:   InChI=1/C28H31N3O4S/c1-20(2)17-26(28(33)29-23-11-7-4-8-12-23)30-27(32)22(18-21-9-5-3-6-10-21)19-36-25-15-13-24(14-16-25)31(34)35/h3-16,20,22,26H,17-19H2,1-2H3,(H,29,33)(H,30,32)/t22-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.639 g/mol  logS: -8.51078  SlogP: 5.71537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098406  Sterimol/B1: 2.65223  Sterimol/B2: 4.48593  Sterimol/B3: 6.58294
  Sterimol/B4: 6.94727  Sterimol/L: 22.0821 
 
 Surface and Volume Properties
  Accessible surface: 785.777  Positive charged surface: 407.317  Negative charged surface: 378.46  Volume: 486.5
  Hydrophobic surface: 595.596  Hydrophilic surface: 190.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.