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PUBCHEM-ZINC04903356

 MMsINC code: MMs03182534
Type: Neutral
Formula: C19H21ClN2O2S2
SMILES:   Clc1ccccc1C(=O)N1C(SCC1C(=O)NC(CC)C)c1sccc1
InChI:   InChI=1/C19H21ClN2O2S2/c1-3-12(2)21-17(23)15-11-26-19(16-9-6-10-25-16)22(15)18(24)13-7-4-5-8-14(13)20/h4-10,12,15,19H,3,11H2,1-2H3,(H,21,23)/t12-,15+,19-/m1/s1

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Potential Energy
Epot(MMFF94)=198.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.974 g/mol  logS: -5.78409  SlogP: 4.6681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140403  Sterimol/B1: 3.4217  Sterimol/B2: 4.15509  Sterimol/B3: 5.98699
  Sterimol/B4: 7.37387  Sterimol/L: 15.5641 
 
 Surface and Volume Properties
  Accessible surface: 605.479  Positive charged surface: 340.055  Negative charged surface: 265.424  Volume: 362.5
  Hydrophobic surface: 501.99  Hydrophilic surface: 103.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.