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IFLAB-ZINC04326490

 MMsINC code: MMs02041633
Type: Neutral
Formula: C20H24N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)NC)c1NC(=O)CCSc1ccccc1)C
InChI:   InChI=1/C20H24N2O2S2/c1-13-8-9-15-16(12-13)26-20(18(15)19(24)21-2)22-17(23)10-11-25-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,21,24)(H,22,23)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=64.0419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.556 g/mol  logS: -5.9998  SlogP: 4.35334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162813  Sterimol/B1: 2.40244  Sterimol/B2: 2.87117  Sterimol/B3: 3.35557
  Sterimol/B4: 9.92513  Sterimol/L: 20.0158 
 
 Surface and Volume Properties
  Accessible surface: 683.675  Positive charged surface: 451.101  Negative charged surface: 232.574  Volume: 369.125
  Hydrophobic surface: 548.189  Hydrophilic surface: 135.486
 
 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.