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CHEMDIV-ZINC06733171

 MMsINC code: MMs01004692
Type: Neutral
Formula: C17H20ClN3OS
SMILES:   Clc1ccc(cc1)-c1[nH]c(SCC(=O)NC2CCCCC2)nc1
InChI:   InChI=1/C17H20ClN3OS/c18-13-8-6-12(7-9-13)15-10-19-17(21-15)23-11-16(22)20-14-4-2-1-3-5-14/h6-10,14H,1-5,11H2,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.886 g/mol  logS: -6.38542  SlogP: 4.2711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183088  Sterimol/B1: 2.56565  Sterimol/B2: 2.9322  Sterimol/B3: 3.48188
  Sterimol/B4: 4.85999  Sterimol/L: 22.0011 
 
 Surface and Volume Properties
  Accessible surface: 615.355  Positive charged surface: 371.151  Negative charged surface: 244.204  Volume: 324
  Hydrophobic surface: 496.136  Hydrophilic surface: 119.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.