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ASINEX-ZINC01327398

 MMsINC code: MMs00235815
Type: Neutral
Formula: C21H18ClN3OS
SMILES:   Clc1c2c(sc1C(=O)N1CCC(CC1)c1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C21H18ClN3OS/c22-18-14-5-1-4-8-17(14)27-19(18)21(26)25-11-9-13(10-12-25)20-23-15-6-2-3-7-16(15)24-20/h1-8,13H,9-12H2,(H,23,24)

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Potential Energy
Epot(MMFF94)=71.8489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.914 g/mol  logS: -6.32049  SlogP: 5.4508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680517  Sterimol/B1: 2.706  Sterimol/B2: 4.46122  Sterimol/B3: 4.56214
  Sterimol/B4: 7.2836  Sterimol/L: 18.4709 
 
 Surface and Volume Properties
  Accessible surface: 632.043  Positive charged surface: 337.693  Negative charged surface: 288.304  Volume: 355.375
  Hydrophobic surface: 567.502  Hydrophilic surface: 64.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.