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CHEMBRIDGE-ZINC04116987

 MMsINC code: MMs00761969
Type: Neutral
Formula: C15H13N3O2S2
SMILES:   s1c(-c2nc(sc2)Nc2ccc(cc2)C(O)=O)c(nc1C)C
InChI:   InChI=1/C15H13N3O2S2/c1-8-13(22-9(2)16-8)12-7-21-15(18-12)17-11-5-3-10(4-6-11)14(19)20/h3-7H,1-2H3,(H,17,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=72.2442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.42 g/mol  logS: -3.98526  SlogP: 4.32524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149091  Sterimol/B1: 2.05863  Sterimol/B2: 2.19268  Sterimol/B3: 3.26956
  Sterimol/B4: 6.15173  Sterimol/L: 18.5469 
 
 Surface and Volume Properties
  Accessible surface: 553.966  Positive charged surface: 305.296  Negative charged surface: 248.67  Volume: 289.875
  Hydrophobic surface: 405.404  Hydrophilic surface: 148.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00761970
CHEMBRIDGE-ZINC04116987