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ENAMINE-ZINC03571592

 MMsINC code: MMs01514076
Type: Neutral
Formula: C16H13N3O4S
SMILES:   s1cccc1CNC(=O)CN1N=C(c2c(cccc2)C1=O)C(O)=O
InChI:   InChI=1/C16H13N3O4S/c20-13(17-8-10-4-3-7-24-10)9-19-15(21)12-6-2-1-5-11(12)14(18-19)16(22)23/h1-7H,8-9H2,(H,17,20)(H,22,23)

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Potential Energy
Epot(MMFF94)=92.7824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.363 g/mol  logS: -3.82844  SlogP: 1.5754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315962  Sterimol/B1: 2.62652  Sterimol/B2: 3.70645  Sterimol/B3: 3.87578
  Sterimol/B4: 6.9702  Sterimol/L: 17.9341 
 
 Surface and Volume Properties
  Accessible surface: 574.455  Positive charged surface: 307.495  Negative charged surface: 266.96  Volume: 294.125
  Hydrophobic surface: 383.667  Hydrophilic surface: 190.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01514077
ENAMINE-ZINC03571592