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CHEMDIV-ZINC04879936

 MMsINC code: MMs00960048
Type: Neutral
Formula: C17H21ClN2O3S2
SMILES:   Clc1ccccc1CCNC(=O)C(NS(=O)(=O)c1sccc1)C(C)C
InChI:   InChI=1/C17H21ClN2O3S2/c1-12(2)16(20-25(22,23)15-8-5-11-24-15)17(21)19-10-9-13-6-3-4-7-14(13)18/h3-8,11-12,16,20H,9-10H2,1-2H3,(H,19,21)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=53.9423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.951 g/mol  logS: -4.65485  SlogP: 3.06327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865979  Sterimol/B1: 2.59292  Sterimol/B2: 3.08844  Sterimol/B3: 4.58342
  Sterimol/B4: 8.95568  Sterimol/L: 15.7038 
 
 Surface and Volume Properties
  Accessible surface: 631.714  Positive charged surface: 303.429  Negative charged surface: 328.286  Volume: 353.375
  Hydrophobic surface: 504.469  Hydrophilic surface: 127.245
 
 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.