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PUBCHEM-ZINC06363345

 MMsINC code: MMs03687560
Type: Neutral
Formula: C16H21ClN2O4S2
SMILES:   Clc1sc(cc1)C1SCC(=O)N1CCCCC(NC(=O)C)C(OC)=O
InChI:   InChI=1/C16H21ClN2O4S2/c1-10(20)18-11(16(22)23-2)5-3-4-8-19-14(21)9-24-15(19)12-6-7-13(17)25-12/h6-7,11,15H,3-5,8-9H2,1-2H3,(H,18,20)/t11-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=52.7119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.939 g/mol  logS: -4.4921  SlogP: 2.919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199587  Sterimol/B1: 2.10976  Sterimol/B2: 5.35201  Sterimol/B3: 6.6573
  Sterimol/B4: 8.63186  Sterimol/L: 15.1478 
 
 Surface and Volume Properties
  Accessible surface: 668.485  Positive charged surface: 379.358  Negative charged surface: 289.127  Volume: 354.125
  Hydrophobic surface: 518.028  Hydrophilic surface: 150.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.