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ASINEX-ZINC00920967

 MMsINC code: MMs00221025
Type: Neutral
Formula: C22H27ClN2O2S
SMILES:   Clc1ccccc1C(=O)Nc1sc2CC(CCc2c1C(=O)N(C)C)C(C)(C)C
InChI:   InChI=1/C22H27ClN2O2S/c1-22(2,3)13-10-11-15-17(12-13)28-20(18(15)21(27)25(4)5)24-19(26)14-8-6-7-9-16(14)23/h6-9,13H,10-12H2,1-5H3,(H,24,26)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.989 g/mol  logS: -7.244  SlogP: 5.50654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051246  Sterimol/B1: 3.46808  Sterimol/B2: 3.96994  Sterimol/B3: 6.14434
  Sterimol/B4: 6.47594  Sterimol/L: 18.6526 
 
 Surface and Volume Properties
  Accessible surface: 662.89  Positive charged surface: 407.225  Negative charged surface: 255.665  Volume: 395.5
  Hydrophobic surface: 565.076  Hydrophilic surface: 97.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.