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CHEMDIV-ZINC06799962

 MMsINC code: MMs01028451
Type: Neutral
Formula: C17H22N2O2S
SMILES:   S1N(C(C(=O)NC2CCCCC2C)C)C(=O)c2c1cccc2
InChI:   InChI=1/C17H22N2O2S/c1-11-7-3-5-9-14(11)18-16(20)12(2)19-17(21)13-8-4-6-10-15(13)22-19/h4,6,8,10-12,14H,3,5,7,9H2,1-2H3,(H,18,20)/t11-,12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.441 g/mol  logS: -4.87987  SlogP: 3.2329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885189  Sterimol/B1: 2.84732  Sterimol/B2: 2.97408  Sterimol/B3: 5.24988
  Sterimol/B4: 6.44816  Sterimol/L: 16.5059 
 
 Surface and Volume Properties
  Accessible surface: 554.332  Positive charged surface: 348.792  Negative charged surface: 205.54  Volume: 309.5
  Hydrophobic surface: 471.262  Hydrophilic surface: 83.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.