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ASINEX-ZINC00921008

 MMsINC code: MMs00221050
Type: Neutral
Formula: C18H22N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)c1sccc1)C(C)(C)C
InChI:   InChI=1/C18H22N2O2S2/c1-18(2,3)10-6-7-11-13(9-10)24-17(14(11)15(19)21)20-16(22)12-5-4-8-23-12/h4-5,8,10H,6-7,9H2,1-3H3,(H2,19,21)(H,20,22)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.518 g/mol  logS: -6.52836  SlogP: 4.31174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382521  Sterimol/B1: 1.969  Sterimol/B2: 3.57085  Sterimol/B3: 4.74316
  Sterimol/B4: 6.41697  Sterimol/L: 18.2363 
 
 Surface and Volume Properties
  Accessible surface: 596.683  Positive charged surface: 330.782  Negative charged surface: 265.901  Volume: 333
  Hydrophobic surface: 417.062  Hydrophilic surface: 179.621
 
 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.