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ENAMINE-ZINC04549086

 MMsINC code: MMs01546886
Type: Neutral
Formula: C17H18ClN3O2S
SMILES:   Clc1ccccc1-c1nnc(SC2CCOC2=O)n1C1CCCC1
InChI:   InChI=1/C17H18ClN3O2S/c18-13-8-4-3-7-12(13)15-19-20-17(21(15)11-5-1-2-6-11)24-14-9-10-23-16(14)22/h3-4,7-8,11,14H,1-2,5-6,9-10H2/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.869 g/mol  logS: -6.63518  SlogP: 4.2167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525251  Sterimol/B1: 3.17815  Sterimol/B2: 3.54563  Sterimol/B3: 5.66859
  Sterimol/B4: 5.86914  Sterimol/L: 16.1104 
 
 Surface and Volume Properties
  Accessible surface: 554.176  Positive charged surface: 335.092  Negative charged surface: 219.085  Volume: 316.625
  Hydrophobic surface: 471.342  Hydrophilic surface: 82.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.