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ENAMINE-ZINC03338783

 MMsINC code: MMs01381641
Type: Neutral
Formula: C21H20Cl2N2O2S
SMILES:   Clc1cc(cc(OC)c1OCC#C)C(=S)N1CCN(CC1)c1ccccc1Cl
InChI:   InChI=1/C21H20Cl2N2O2S/c1-3-12-27-20-17(23)13-15(14-19(20)26-2)21(28)25-10-8-24(9-11-25)18-7-5-4-6-16(18)22/h1,4-7,13-14H,8-12H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.375 g/mol  logS: -7.2555  SlogP: 4.51171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112884  Sterimol/B1: 2.87273  Sterimol/B2: 3.59076  Sterimol/B3: 6.55657
  Sterimol/B4: 7.58232  Sterimol/L: 18.7791 
 
 Surface and Volume Properties
  Accessible surface: 697.602  Positive charged surface: 357.604  Negative charged surface: 339.998  Volume: 388.5
  Hydrophobic surface: 591.13  Hydrophilic surface: 106.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.