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CHEMDIV-ZINC06739394

 MMsINC code: MMs01007770
Type: Neutral
Formula: C19H20N2O4S2
SMILES:   s1c-2c(cc1C(=O)NC(CCSC)C(OC)=O)C(=O)Nc1c-2cc(cc1)C
InChI:   InChI=1/C19H20N2O4S2/c1-10-4-5-13-11(8-10)16-12(17(22)20-13)9-15(27-16)18(23)21-14(6-7-26-3)19(24)25-2/h4-5,8-9,14H,6-7H2,1-3H3,(H,20,22)(H,21,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=66.9874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.511 g/mol  logS: -6.13309  SlogP: 3.31372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110362  Sterimol/B1: 2.23019  Sterimol/B2: 4.87484  Sterimol/B3: 6.69235
  Sterimol/B4: 7.5892  Sterimol/L: 17.266 
 
 Surface and Volume Properties
  Accessible surface: 678.905  Positive charged surface: 389.88  Negative charged surface: 289.025  Volume: 362.25
  Hydrophobic surface: 505.584  Hydrophilic surface: 173.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.