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PUBCHEM-ZINC06869407

 MMsINC code: MMs03883484
Type: Neutral
Formula: C20H17ClN4OS
SMILES:   Clc1ccc(nc1)NC(=O)c1sc(cc1)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C20H17ClN4OS/c1-2-11-25-15-6-4-3-5-14(15)23-19(25)16-8-9-17(27-16)20(26)24-18-10-7-13(21)12-22-18/h3-10,12H,2,11H2,1H3,(H,22,24,26)

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Potential Energy
Epot(MMFF94)=66.3645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.902 g/mol  logS: -6.4461  SlogP: 5.7419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226056  Sterimol/B1: 2.19589  Sterimol/B2: 2.48247  Sterimol/B3: 3.73808
  Sterimol/B4: 8.36403  Sterimol/L: 20.7742 
 
 Surface and Volume Properties
  Accessible surface: 647.571  Positive charged surface: 349.126  Negative charged surface: 298.445  Volume: 357.125
  Hydrophobic surface: 546.805  Hydrophilic surface: 100.766
 
 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.