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ASINEX-ZINC01331169

 MMsINC code: MMs00237553
Type: Neutral
Formula: C18H22ClN5O2S
SMILES:   Clc1c2c([nH]c3nc(SCC(=O)N(C(C)C)C(C)C)nnc23)c(OC)cc1
InChI:   InChI=1/C18H22ClN5O2S/c1-9(2)24(10(3)4)13(25)8-27-18-21-17-16(22-23-18)14-11(19)6-7-12(26-5)15(14)20-17/h6-7,9-10H,8H2,1-5H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=125.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.926 g/mol  logS: -6.93367  SlogP: 3.9056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314295  Sterimol/B1: 2.68187  Sterimol/B2: 3.74311  Sterimol/B3: 4.55205
  Sterimol/B4: 5.8715  Sterimol/L: 19.8907 
 
 Surface and Volume Properties
  Accessible surface: 651.555  Positive charged surface: 375.768  Negative charged surface: 270.224  Volume: 363.875
  Hydrophobic surface: 432.37  Hydrophilic surface: 219.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.