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CHEMDIV-ZINC06857575

 MMsINC code: MMs01047353
Type: Neutral
Formula: C20H28N2O2S
SMILES:   S1c2c(N(CC1C)C(=O)CCC(=O)NC1CCCCCC1)cccc2
InChI:   InChI=1/C20H28N2O2S/c1-15-14-22(17-10-6-7-11-18(17)25-15)20(24)13-12-19(23)21-16-8-4-2-3-5-9-16/h6-7,10-11,15-16H,2-5,8-9,12-14H2,1H3,(H,21,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.522 g/mol  logS: -4.9012  SlogP: 4.133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370593  Sterimol/B1: 1.97366  Sterimol/B2: 3.30235  Sterimol/B3: 4.00558
  Sterimol/B4: 9.09034  Sterimol/L: 19.0345 
 
 Surface and Volume Properties
  Accessible surface: 641.467  Positive charged surface: 442.519  Negative charged surface: 198.948  Volume: 357.375
  Hydrophobic surface: 529.39  Hydrophilic surface: 112.077
 
 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.