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PUBCHEM-ZINC06583579

 MMsINC code: MMs03808833
Type: Neutral
Formula: C13H10N2O3S2
SMILES:   S1N(C(=O)c2c1cccc2)c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C13H10N2O3S2/c14-20(17,18)10-7-5-9(6-8-10)15-13(16)11-3-1-2-4-12(11)19-15/h1-8H,(H2,14,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.366 g/mol  logS: -4.75765  SlogP: 2.0015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232789  Sterimol/B1: 3.05989  Sterimol/B2: 3.10135  Sterimol/B3: 3.11045
  Sterimol/B4: 4.73118  Sterimol/L: 16.1064 
 
 Surface and Volume Properties
  Accessible surface: 494.607  Positive charged surface: 223.325  Negative charged surface: 271.283  Volume: 249.25
  Hydrophobic surface: 329.111  Hydrophilic surface: 165.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03808834
PUBCHEM-ZINC06583579