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ASINEX-ZINC00920974

 MMsINC code: MMs00221031
Type: Neutral
Formula: C20H26N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N(C)C)c1NC(=O)c1sccc1)C(C)(C)C
InChI:   InChI=1/C20H26N2O2S2/c1-20(2,3)12-8-9-13-15(11-12)26-18(16(13)19(24)22(4)5)21-17(23)14-7-6-10-25-14/h6-7,10,12H,8-9,11H2,1-5H3,(H,21,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=92.7496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.572 g/mol  logS: -6.31638  SlogP: 4.91464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581869  Sterimol/B1: 3.40601  Sterimol/B2: 4.03361  Sterimol/B3: 5.58928
  Sterimol/B4: 5.97216  Sterimol/L: 18.2031 
 
 Surface and Volume Properties
  Accessible surface: 636.492  Positive charged surface: 392.625  Negative charged surface: 243.867  Volume: 372.375
  Hydrophobic surface: 527.497  Hydrophilic surface: 108.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.