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OTAVA-ZINC01965338

 MMsINC code: MMs02573871
Type: Ionized
Formula: C16H13N2O3S-
SMILES:   s1c2N=C(N(C(C(=O)[O-])C)C(=O)c2cc1-c1ccccc1)C
InChI:   InChI=1/C16H14N2O3S/c1-9(16(20)21)18-10(2)17-14-12(15(18)19)8-13(22-14)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,20,21)/p-1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -5.03651  SlogP: 2.0592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517163  Sterimol/B1: 2.52586  Sterimol/B2: 3.39274  Sterimol/B3: 4.21008
  Sterimol/B4: 6.79409  Sterimol/L: 15.6956 
 
 Surface and Volume Properties
  Accessible surface: 526.074  Positive charged surface: 250.563  Negative charged surface: 275.51  Volume: 281.25
  Hydrophobic surface: 390.843  Hydrophilic surface: 135.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02573870
OTAVA-ZINC01965338