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IFLAB-ZINC04317225

 MMsINC code: MMs02040409
Type: Neutral
Formula: C17H14N2O4S2
SMILES:   S\1\C(=C\c2occc2)\C(=O)N(CC=C)/C/1=N\S(=O)(=O)c1ccccc1
InChI:   InChI=1/C17H14N2O4S2/c1-2-10-19-16(20)15(12-13-7-6-11-23-13)24-17(19)18-25(21,22)14-8-4-3-5-9-14/h2-9,11-12H,1,10H2/b15-12-,18-17+

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Potential Energy
Epot(MMFF94)=88.8049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.441 g/mol  logS: -5.37419  SlogP: 3.1268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622433  Sterimol/B1: 2.097  Sterimol/B2: 3.12171  Sterimol/B3: 4.23737
  Sterimol/B4: 10.2142  Sterimol/L: 16.4532 
 
 Surface and Volume Properties
  Accessible surface: 593.668  Positive charged surface: 280.608  Negative charged surface: 313.06  Volume: 321.125
  Hydrophobic surface: 434.833  Hydrophilic surface: 158.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.