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ASINEX-ZINC04850410

 MMsINC code: MMs00381768
Type: Neutral
Formula: C20H26ClN3O2S
SMILES:   Clc1ccc(cc1)-c1n(CCOC)c(SCC(=O)NC2CCCCC2)nc1
InChI:   InChI=1/C20H26ClN3O2S/c1-26-12-11-24-18(15-7-9-16(21)10-8-15)13-22-20(24)27-14-19(25)23-17-5-3-2-4-6-17/h7-10,13,17H,2-6,11-12,14H2,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=64.1944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.966 g/mol  logS: -6.42207  SlogP: 4.6573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298266  Sterimol/B1: 2.34611  Sterimol/B2: 3.21791  Sterimol/B3: 4.3908
  Sterimol/B4: 9.48719  Sterimol/L: 21.8944 
 
 Surface and Volume Properties
  Accessible surface: 705.793  Positive charged surface: 480.337  Negative charged surface: 225.456  Volume: 384.25
  Hydrophobic surface: 611.392  Hydrophilic surface: 94.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.