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MAYBRIDGE-ZINC01027163

 MMsINC code: MMs02148733
Type: Neutral
Formula: C18H17ClN4OS
SMILES:   Clc1ccc(cc1)C(=O)N1CCN(CC1)c1ncnc2c1scc2C
InChI:   InChI=1/C18H17ClN4OS/c1-12-10-25-16-15(12)20-11-21-17(16)22-6-8-23(9-7-22)18(24)13-2-4-14(19)5-3-13/h2-5,10-11H,6-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.88 g/mol  logS: -4.87372  SlogP: 3.61552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06215  Sterimol/B1: 3.2871  Sterimol/B2: 3.8812  Sterimol/B3: 4.07837
  Sterimol/B4: 6.42604  Sterimol/L: 17.077 
 
 Surface and Volume Properties
  Accessible surface: 597.71  Positive charged surface: 347.232  Negative charged surface: 250.479  Volume: 329.25
  Hydrophobic surface: 493.857  Hydrophilic surface: 103.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.