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ASINEX-ZINC00648851

 MMsINC code: MMs00145324
Type: Neutral
Formula: C19H18ClN3OS2
SMILES:   Clc1cccc(NC(=O)CSc2ncnc3sc4CCCCc4c23)c1C
InChI:   InChI=1/C19H18ClN3OS2/c1-11-13(20)6-4-7-14(11)23-16(24)9-25-18-17-12-5-2-3-8-15(12)26-19(17)22-10-21-18/h4,6-7,10H,2-3,5,8-9H2,1H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=86.9414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.958 g/mol  logS: -7.86533  SlogP: 5.26266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235969  Sterimol/B1: 2.41472  Sterimol/B2: 3.69613  Sterimol/B3: 4.83873
  Sterimol/B4: 6.48255  Sterimol/L: 18.6341 
 
 Surface and Volume Properties
  Accessible surface: 633.599  Positive charged surface: 372.74  Negative charged surface: 255.724  Volume: 354.375
  Hydrophobic surface: 513.21  Hydrophilic surface: 120.389
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.