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ASINEX-ZINC02734956

 MMsINC code: MMs00277057
Type: Neutral
Formula: C18H18N2O2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)COCC)cc1)C
InChI:   InChI=1/C18H18N2O2S/c1-3-22-11-17(21)19-14-7-5-13(6-8-14)18-20-15-9-4-12(2)10-16(15)23-18/h4-10H,3,11H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.42 g/mol  logS: -5.90151  SlogP: 4.24672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00966402  Sterimol/B1: 2.34792  Sterimol/B2: 2.53394  Sterimol/B3: 3.40588
  Sterimol/B4: 6.14991  Sterimol/L: 21.5109 
 
 Surface and Volume Properties
  Accessible surface: 621.124  Positive charged surface: 382.681  Negative charged surface: 238.443  Volume: 313.75
  Hydrophobic surface: 517.194  Hydrophilic surface: 103.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.