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CHEMDIV-ZINC00646332

 MMsINC code: MMs00856432
Type: Neutral
Formula: C19H19ClN4O2S
SMILES:   Clc1cc(C)c(NC(=O)CN2N=Nc3sc4CC(CCc4c3C2=O)C)cc1
InChI:   InChI=1/C19H19ClN4O2S/c1-10-3-5-13-15(7-10)27-18-17(13)19(26)24(23-22-18)9-16(25)21-14-6-4-12(20)8-11(14)2/h4,6,8,10H,3,5,7,9H2,1-2H3,(H,21,25)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=90.1617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.906 g/mol  logS: -6.21495  SlogP: 4.92786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838262  Sterimol/B1: 1.97123  Sterimol/B2: 3.06502  Sterimol/B3: 6.14177
  Sterimol/B4: 6.86888  Sterimol/L: 18.8484 
 
 Surface and Volume Properties
  Accessible surface: 640.542  Positive charged surface: 344.495  Negative charged surface: 296.047  Volume: 353.5
  Hydrophobic surface: 559.584  Hydrophilic surface: 80.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.