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IBS-ZINC01216705

 MMsINC code: MMs01762639
Type: Neutral
Formula: C14H10N2O4S2
SMILES:   S\1\C(=C\c2occc2)\C(=O)N/C/1=N\S(=O)(=O)c1ccccc1
InChI:   InChI=1/C14H10N2O4S2/c17-13-12(9-10-5-4-8-20-10)21-14(15-13)16-22(18,19)11-6-2-1-3-7-11/h1-9H,(H,15,16,17)/b12-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.376 g/mol  logS: -4.98395  SlogP: 2.2284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412537  Sterimol/B1: 3.58588  Sterimol/B2: 3.61718  Sterimol/B3: 3.61826
  Sterimol/B4: 6.38511  Sterimol/L: 17.4022 
 
 Surface and Volume Properties
  Accessible surface: 544.142  Positive charged surface: 230.567  Negative charged surface: 313.575  Volume: 274.375
  Hydrophobic surface: 373.433  Hydrophilic surface: 170.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.