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IFLAB-ZINC05240730

 MMsINC code: MMs02080818
Type: Neutral
Formula: C19H22N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)c1ccccc1SCC)C
InChI:   InChI=1/C19H22N2O2S2/c1-3-24-14-7-5-4-6-13(14)18(23)21-19-16(17(20)22)12-9-8-11(2)10-15(12)25-19/h4-7,11H,3,8-10H2,1-2H3,(H2,20,22)(H,21,23)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=90.4107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.529 g/mol  logS: -6.52464  SlogP: 4.33604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203835  Sterimol/B1: 1.969  Sterimol/B2: 2.86286  Sterimol/B3: 3.27134
  Sterimol/B4: 9.52489  Sterimol/L: 16.9018 
 
 Surface and Volume Properties
  Accessible surface: 640.519  Positive charged surface: 406.581  Negative charged surface: 233.938  Volume: 346.125
  Hydrophobic surface: 456.436  Hydrophilic surface: 184.083
 
 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.