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ASINEX-ZINC00816427

 MMsINC code: MMs00178945
Type: Ionized
Formula: C12H9N2O3S-
SMILES:   S(=O)([O-])(=[NH])c1c2c3c(ccc2)C(=O)N(c3cc1)C
InChI:   InChI=1/C12H9N2O3S/c1-14-9-5-6-10(18(13,16)17)7-3-2-4-8(11(7)9)12(14)15/h2-6H,1H3,(H-,13,16,17)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.281 g/mol  logS: -3.73226  SlogP: 1.4014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395331  Sterimol/B1: 3.15963  Sterimol/B2: 3.25228  Sterimol/B3: 3.49876
  Sterimol/B4: 6.35961  Sterimol/L: 12.0651 
 
 Surface and Volume Properties
  Accessible surface: 423.728  Positive charged surface: 202.293  Negative charged surface: 211.112  Volume: 217.125
  Hydrophobic surface: 276.99  Hydrophilic surface: 146.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs00178944
ASINEX-ZINC00816427