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CHEMBRIDGE-ZINC00068366

 MMsINC code: MMs00585770
Type: Neutral
Formula: C16H18N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)c1sccc1)CC
InChI:   InChI=1/C16H18N2O2S2/c1-2-9-5-6-10-12(8-9)22-16(13(10)14(17)19)18-15(20)11-4-3-7-21-11/h3-4,7,9H,2,5-6,8H2,1H3,(H2,17,19)(H,18,20)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=52.4812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.464 g/mol  logS: -5.49792  SlogP: 3.67564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269094  Sterimol/B1: 2.27264  Sterimol/B2: 2.93051  Sterimol/B3: 3.41736
  Sterimol/B4: 7.69543  Sterimol/L: 17.3956 
 
 Surface and Volume Properties
  Accessible surface: 562.193  Positive charged surface: 319.366  Negative charged surface: 242.827  Volume: 303.125
  Hydrophobic surface: 412.466  Hydrophilic surface: 149.727
 
 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.