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ENAMINE-ZINC03441045

 MMsINC code: MMs01444095
Type: Neutral
Formula: C18H17ClN4O2S
SMILES:   Clc1ccc(cc1)CSc1[nH]nc(n1)NC(=O)Cc1ccc(OC)cc1
InChI:   InChI=1/C18H17ClN4O2S/c1-25-15-8-4-12(5-9-15)10-16(24)20-17-21-18(23-22-17)26-11-13-2-6-14(19)7-3-13/h2-9H,10-11H2,1H3,(H2,20,21,22,23,24)

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Potential Energy
Epot(MMFF94)=63.3647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.879 g/mol  logS: -6.79229  SlogP: 4.20657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303365  Sterimol/B1: 2.41818  Sterimol/B2: 3.78525  Sterimol/B3: 4.20707
  Sterimol/B4: 5.18431  Sterimol/L: 23.8787 
 
 Surface and Volume Properties
  Accessible surface: 677.14  Positive charged surface: 394.406  Negative charged surface: 282.734  Volume: 347.875
  Hydrophobic surface: 492.733  Hydrophilic surface: 184.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.