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ASINEX-ZINC01367880

 MMsINC code: MMs00249720
Type: Neutral
Formula: C20H21ClN2O2S
SMILES:   Clc1nc2c(cc1CN(Cc1sccc1)C(=O)CC)cc(OCC)cc2
InChI:   InChI=1/C20H21ClN2O2S/c1-3-19(24)23(13-17-6-5-9-26-17)12-15-10-14-11-16(25-4-2)7-8-18(14)22-20(15)21/h5-11H,3-4,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.919 g/mol  logS: -5.2204  SlogP: 5.82  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365901  Sterimol/B1: 2.88137  Sterimol/B2: 3.17162  Sterimol/B3: 3.55939
  Sterimol/B4: 8.99174  Sterimol/L: 17.8641 
 
 Surface and Volume Properties
  Accessible surface: 643.837  Positive charged surface: 352.162  Negative charged surface: 285.981  Volume: 362
  Hydrophobic surface: 530.43  Hydrophilic surface: 113.407
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.