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ASINEX-ZINC02745543

 MMsINC code: MMs00277370
Type: Neutral
Formula: C19H20ClN5O2S
SMILES:   Clc1cnn(C)c1C(=O)Nc1cc2sc(nc2cc1)NC(=O)C1CCCCC1
InChI:   InChI=1/C19H20ClN5O2S/c1-25-16(13(20)10-21-25)18(27)22-12-7-8-14-15(9-12)28-19(23-14)24-17(26)11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H,22,27)(H,23,24,26)

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Potential Energy
Epot(MMFF94)=59.1018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.921 g/mol  logS: -5.91559  SlogP: 4.8135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283058  Sterimol/B1: 2.17987  Sterimol/B2: 2.46326  Sterimol/B3: 5.79676
  Sterimol/B4: 5.98551  Sterimol/L: 21.673 
 
 Surface and Volume Properties
  Accessible surface: 678.144  Positive charged surface: 421.922  Negative charged surface: 256.222  Volume: 365.125
  Hydrophobic surface: 557.84  Hydrophilic surface: 120.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.