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CHEMSTAR-ZINC00127483

 MMsINC code: MMs01073121
Type: Neutral
Formula: C17H20N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N(C)C)c1NC(=O)c1sccc1)C
InChI:   InChI=1/C17H20N2O2S2/c1-10-6-7-11-13(9-10)23-16(14(11)17(21)19(2)3)18-15(20)12-5-4-8-22-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,20)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.491 g/mol  logS: -4.77072  SlogP: 3.88844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517014  Sterimol/B1: 2.9736  Sterimol/B2: 3.61497  Sterimol/B3: 3.7684
  Sterimol/B4: 8.06006  Sterimol/L: 16.8954 
 
 Surface and Volume Properties
  Accessible surface: 582.482  Positive charged surface: 366.418  Negative charged surface: 216.064  Volume: 322
  Hydrophobic surface: 502.314  Hydrophilic surface: 80.168
 
 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.