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ENAMINE-ZINC05781167

 MMsINC code: MMs01637845
Type: Neutral
Formula: C19H18ClN5O2S
SMILES:   Clc1cc(N\C(=N\C(=O)c2sccc2)\Nc2nc(cc(n2)C)C)c(OC)cc1
InChI:   InChI=1/C19H18ClN5O2S/c1-11-9-12(2)22-18(21-11)25-19(24-17(26)16-5-4-8-28-16)23-14-10-13(20)6-7-15(14)27-3/h4-10H,1-3H3,(H2,21,22,23,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.905 g/mol  logS: -6.22475  SlogP: 4.53734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574449  Sterimol/B1: 3.49792  Sterimol/B2: 4.54599  Sterimol/B3: 6.69299
  Sterimol/B4: 7.9237  Sterimol/L: 14.5816 
 
 Surface and Volume Properties
  Accessible surface: 657.001  Positive charged surface: 376.061  Negative charged surface: 280.941  Volume: 366
  Hydrophobic surface: 574.925  Hydrophilic surface: 82.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.