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ASINEX-ZINC00811675

 MMsINC code: MMs00175620
Type: Neutral
Formula: C19H18ClN3O3S
SMILES:   Clc1cc(NC(=O)CN2C=Nc3sc4CCCCc4c3C2=O)c(OC)cc1
InChI:   InChI=1/C19H18ClN3O3S/c1-26-14-7-6-11(20)8-13(14)22-16(24)9-23-10-21-18-17(19(23)25)12-4-2-3-5-15(12)27-18/h6-8,10H,2-5,9H2,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=76.0362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.89 g/mol  logS: -5.81666  SlogP: 4.04314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509571  Sterimol/B1: 2.83731  Sterimol/B2: 3.7705  Sterimol/B3: 5.01724
  Sterimol/B4: 6.94585  Sterimol/L: 17.9504 
 
 Surface and Volume Properties
  Accessible surface: 640.577  Positive charged surface: 403.098  Negative charged surface: 237.48  Volume: 351.5
  Hydrophobic surface: 536.505  Hydrophilic surface: 104.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.