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ASINEX-ZINC02216455

 MMsINC code: MMs00265509
Type: Neutral
Formula: C16H18ClN3O2S
SMILES:   Clc1ccc(OCc2sc(nn2)NC(=O)C2CCCCC2)cc1
InChI:   InChI=1/C16H18ClN3O2S/c17-12-6-8-13(9-7-12)22-10-14-19-20-16(23-14)18-15(21)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.858 g/mol  logS: -5.76409  SlogP: 4.5557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265758  Sterimol/B1: 2.48846  Sterimol/B2: 2.72293  Sterimol/B3: 4.26906
  Sterimol/B4: 4.91097  Sterimol/L: 21.2151 
 
 Surface and Volume Properties
  Accessible surface: 608.442  Positive charged surface: 331.205  Negative charged surface: 277.236  Volume: 312.375
  Hydrophobic surface: 511.275  Hydrophilic surface: 97.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.