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OTAVA-ZINC02831165

 MMsINC code: MMs02580101
Type: Ionized
Formula: C13H10NO4S-
SMILES:   S1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N(CC)C1=O
InChI:   InChI=1/C13H11NO4S/c1-2-14-11(15)10(19-13(14)18)7-8-3-5-9(6-4-8)12(16)17/h3-7H,2H2,1H3,(H,16,17)/p-1/b10-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -3.54173  SlogP: 1.1063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763461  Sterimol/B1: 2.89019  Sterimol/B2: 3.72753  Sterimol/B3: 4.43024
  Sterimol/B4: 4.64063  Sterimol/L: 15.6947 
 
 Surface and Volume Properties
  Accessible surface: 475.088  Positive charged surface: 229.324  Negative charged surface: 245.764  Volume: 239
  Hydrophobic surface: 253.837  Hydrophilic surface: 221.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02580100
OTAVA-ZINC02831165