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PUBCHEM-ZINC06176112

 MMsINC code: MMs03582210
Type: Neutral
Formula: C15H13N3O2S
SMILES:   s1cc(c2c1ncnc2NC(C(O)=O)C)-c1ccccc1
InChI:   InChI=1/C15H13N3O2S/c1-9(15(19)20)18-13-12-11(10-5-3-2-4-6-10)7-21-14(12)17-8-16-13/h2-9H,1H3,(H,19,20)(H,16,17,18)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=68.5023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.354 g/mol  logS: -5.40982  SlogP: 3.2433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163315  Sterimol/B1: 2.16104  Sterimol/B2: 4.34047  Sterimol/B3: 4.6941
  Sterimol/B4: 7.87104  Sterimol/L: 10.6872 
 
 Surface and Volume Properties
  Accessible surface: 483.902  Positive charged surface: 284.782  Negative charged surface: 195.608  Volume: 268.5
  Hydrophobic surface: 326.637  Hydrophilic surface: 157.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03582211
PUBCHEM-ZINC06176112