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CHEMBRIDGE-ZINC02876670

 MMsINC code: MMs00732115
Type: Neutral
Formula: C15H13N3O4S
SMILES:   s1ccnc1NC(=O)c1cc2c(cc1)C(=O)N(CCOC)C2=O
InChI:   InChI=1/C15H13N3O4S/c1-22-6-5-18-13(20)10-3-2-9(8-11(10)14(18)21)12(19)17-15-16-4-7-23-15/h2-4,7-8H,5-6H2,1H3,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.352 g/mol  logS: -3.51873  SlogP: 1.6378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400379  Sterimol/B1: 2.44359  Sterimol/B2: 2.50639  Sterimol/B3: 4.71339
  Sterimol/B4: 6.69136  Sterimol/L: 17.8016 
 
 Surface and Volume Properties
  Accessible surface: 555.886  Positive charged surface: 358.361  Negative charged surface: 197.526  Volume: 287.875
  Hydrophobic surface: 408.637  Hydrophilic surface: 147.249
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.