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CHEMSTAR-ZINC01267643

 MMsINC code: MMs01078199
Type: Neutral
Formula: C31H25N3O6S
SMILES:   S(CCN1C(=O)c2c(cccc2)C1=O)c1cc2c([nH]c(C(OCC)=O)c2CCN2C(=O)c
3c(cccc3)C2=O)cc1
InChI:   InChI=1/C31H25N3O6S/c1-2-40-31(39)26-19(13-14-33-27(35)20-7-3-4-8-21(20)28(33)36)24-17-18(11-12-25(24)32-26)41-16-15-34-29(37)22-9-5-6-10-23(22)30(34)38/h3-12,17,32H,2,13-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.622 g/mol  logS: -8.28145  SlogP: 4.57157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209935  Sterimol/B1: 1.969  Sterimol/B2: 3.97112  Sterimol/B3: 4.27388
  Sterimol/B4: 14.2665  Sterimol/L: 24.0014 
 
 Surface and Volume Properties
  Accessible surface: 887.001  Positive charged surface: 507.854  Negative charged surface: 374.911  Volume: 510.75
  Hydrophobic surface: 640.042  Hydrophilic surface: 246.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.