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ASINEX-ZINC00253028

 MMsINC code: MMs00100121
Type: Neutral
Formula: C15H22N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C)C(C)(C)C
InChI:   InChI=1/C15H22N2O2S/c1-8(18)17-14-12(13(16)19)10-6-5-9(15(2,3)4)7-11(10)20-14/h9H,5-7H2,1-4H3,(H2,16,19)(H,17,18)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.419 g/mol  logS: -4.96115  SlogP: 2.95634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623216  Sterimol/B1: 2.65489  Sterimol/B2: 3.32924  Sterimol/B3: 3.44367
  Sterimol/B4: 6.77933  Sterimol/L: 15.222 
 
 Surface and Volume Properties
  Accessible surface: 520.741  Positive charged surface: 338.879  Negative charged surface: 181.863  Volume: 283.75
  Hydrophobic surface: 330.364  Hydrophilic surface: 190.377
 
 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.