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ENAMINE-ZINC03254783

 MMsINC code: MMs01332846
Type: Neutral
Formula: C21H22Cl2N4O2S
SMILES:   Clc1cc(Cl)cnc1NC(=O)CSC1=Nc2c(cccc2)C(=O)N1CCCCCC
InChI:   InChI=1/C21H22Cl2N4O2S/c1-2-3-4-7-10-27-20(29)15-8-5-6-9-17(15)25-21(27)30-13-18(28)26-19-16(23)11-14(22)12-24-19/h5-6,8-9,11-12H,2-4,7,10,13H2,1H3,(H,24,26,28)

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Potential Energy
Epot(MMFF94)=56.8942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.405 g/mol  logS: -7.72607  SlogP: 5.7839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401079  Sterimol/B1: 2.16325  Sterimol/B2: 2.45145  Sterimol/B3: 4.67424
  Sterimol/B4: 13.6937  Sterimol/L: 17.6944 
 
 Surface and Volume Properties
  Accessible surface: 761.637  Positive charged surface: 434.259  Negative charged surface: 327.378  Volume: 409.375
  Hydrophobic surface: 623.577  Hydrophilic surface: 138.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.