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CHEMDIV-ZINC04185275

 MMsINC code: MMs00931522
Type: Neutral
Formula: C18H16N2O2S2
SMILES:   [S+](N=S(=O)([O-])c1ccccc1)(=[NH])(c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H16N2O2S2/c19-23(16-10-4-1-5-11-16,17-12-6-2-7-13-17)20-24(21,22)18-14-8-3-9-15-18/h1-15,19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -6.13096  SlogP: 4.1341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12271  Sterimol/B1: 2.39691  Sterimol/B2: 3.27994  Sterimol/B3: 5.07591
  Sterimol/B4: 9.71786  Sterimol/L: 14.2163 
 
 Surface and Volume Properties
  Accessible surface: 574.805  Positive charged surface: 277.97  Negative charged surface: 296.835  Volume: 322
  Hydrophobic surface: 502.892  Hydrophilic surface: 71.913
 
 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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Ions/Tautomers related molecules: no related molecules available.