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ASINEX-ZINC01330261

 MMsINC code: MMs00237150
Type: Neutral
Formula: C18H22N2O2S2
SMILES:   s1c(ccc1C)C(=O)N(Cc1sccc1)CC(=O)NC1CCCC1
InChI:   InChI=1/C18H22N2O2S2/c1-13-8-9-16(24-13)18(22)20(11-15-7-4-10-23-15)12-17(21)19-14-5-2-3-6-14/h4,7-10,14H,2-3,5-6,11-12H2,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.518 g/mol  logS: -4.24814  SlogP: 4.08562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119802  Sterimol/B1: 2.44279  Sterimol/B2: 2.61762  Sterimol/B3: 4.99242
  Sterimol/B4: 9.53256  Sterimol/L: 15.6755 
 
 Surface and Volume Properties
  Accessible surface: 608.329  Positive charged surface: 366.431  Negative charged surface: 241.898  Volume: 341.5
  Hydrophobic surface: 547.062  Hydrophilic surface: 61.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.