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ENAMINE-ZINC06982620

 MMsINC code: MMs01717386
Type: Neutral
Formula: C18H20N2O4S2
SMILES:   S(=O)(=O)(\N=C(/NC(CCSC)C(O)=O)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H20N2O4S2/c1-25-13-12-16(18(21)22)19-17(14-8-4-2-5-9-14)20-26(23,24)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3,(H,19,20)(H,21,22)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=78.5696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.5 g/mol  logS: -4.86222  SlogP: 2.618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281987  Sterimol/B1: 2.40057  Sterimol/B2: 3.10184  Sterimol/B3: 7.65901
  Sterimol/B4: 9.49177  Sterimol/L: 15.1599 
 
 Surface and Volume Properties
  Accessible surface: 650.51  Positive charged surface: 350.686  Negative charged surface: 299.824  Volume: 351.5
  Hydrophobic surface: 481.328  Hydrophilic surface: 169.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01717387
ENAMINE-ZINC06982620