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IFLAB-ZINC04341699

 MMsINC code: MMs02045209
Type: Neutral
Formula: C19H20ClN5OS
SMILES:   Clc1cc(-n2ncc3c2ncnc3SCC(=O)NC2CCCCC2)ccc1
InChI:   InChI=1/C19H20ClN5OS/c20-13-5-4-8-15(9-13)25-18-16(10-23-25)19(22-12-21-18)27-11-17(26)24-14-6-2-1-3-7-14/h4-5,8-10,12,14H,1-3,6-7,11H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=72.9302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.922 g/mol  logS: -6.76349  SlogP: 4.0099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219921  Sterimol/B1: 2.99517  Sterimol/B2: 3.61442  Sterimol/B3: 4.19343
  Sterimol/B4: 5.51414  Sterimol/L: 21.8537 
 
 Surface and Volume Properties
  Accessible surface: 669.692  Positive charged surface: 418.402  Negative charged surface: 246.195  Volume: 362.75
  Hydrophobic surface: 533.744  Hydrophilic surface: 135.948
 
 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.