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ENAMINE-ZINC03503941

 MMsINC code: MMs01478433
Type: Neutral
Formula: C19H21ClN2O4S2
SMILES:   Clc1ccc(S(=O)(=O)CCC(=O)Nc2sc3CC(CCc3c2C(=O)N)C)cc1
InChI:   InChI=1/C19H21ClN2O4S2/c1-11-2-7-14-15(10-11)27-19(17(14)18(21)24)22-16(23)8-9-28(25,26)13-5-3-12(20)4-6-13/h3-6,11H,2,7-10H2,1H3,(H2,21,24)(H,22,23)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=61.8135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.972 g/mol  logS: -5.95937  SlogP: 3.42764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03502  Sterimol/B1: 2.51193  Sterimol/B2: 3.50511  Sterimol/B3: 3.85138
  Sterimol/B4: 8.53062  Sterimol/L: 20.5091 
 
 Surface and Volume Properties
  Accessible surface: 686.028  Positive charged surface: 376.42  Negative charged surface: 309.608  Volume: 374
  Hydrophobic surface: 480.615  Hydrophilic surface: 205.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.