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ASINEX-ZINC01343445

 MMsINC code: MMs00240939
Type: Neutral
Formula: C17H18ClN3O2S
SMILES:   Clc1ccccc1NC(=O)N1CCCC1C(=O)NCc1sccc1
InChI:   InChI=1/C17H18ClN3O2S/c18-13-6-1-2-7-14(13)20-17(23)21-9-3-8-15(21)16(22)19-11-12-5-4-10-24-12/h1-2,4-7,10,15H,3,8-9,11H2,(H,19,22)(H,20,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.869 g/mol  logS: -4.35601  SlogP: 3.9806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443541  Sterimol/B1: 2.33614  Sterimol/B2: 2.39082  Sterimol/B3: 4.21711
  Sterimol/B4: 9.17171  Sterimol/L: 17.7675 
 
 Surface and Volume Properties
  Accessible surface: 615.549  Positive charged surface: 336.072  Negative charged surface: 279.477  Volume: 326.25
  Hydrophobic surface: 560.933  Hydrophilic surface: 54.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.