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PUBCHEM-ZINC02772313

 MMsINC code: MMs02921687
Type: Neutral
Formula: C16H16Cl2N2O2S2
SMILES:   Clc1sc(cc1)C(=O)N1CC(N(CC1C)C(=O)c1sc(Cl)cc1)C
InChI:   InChI=1/C16H16Cl2N2O2S2/c1-9-7-20(16(22)12-4-6-14(18)24-12)10(2)8-19(9)15(21)11-3-5-13(17)23-11/h3-6,9-10H,7-8H2,1-2H3/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=152.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.354 g/mol  logS: -5.7672  SlogP: 4.4916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697486  Sterimol/B1: 2.11768  Sterimol/B2: 2.98945  Sterimol/B3: 5.07899
  Sterimol/B4: 6.16709  Sterimol/L: 17.4063 
 
 Surface and Volume Properties
  Accessible surface: 589.157  Positive charged surface: 240.53  Negative charged surface: 348.627  Volume: 329.875
  Hydrophobic surface: 503.3  Hydrophilic surface: 85.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.