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ENAMINE-ZINC06561286

 MMsINC code: MMs01674785
Type: Neutral
Formula: C21H32N2O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(CCC(C)C)C)\C=C\c1ccccc1
InChI:   InChI=1/C21H32N2O3S/c1-17(2)9-10-18(3)22-21(24)20-11-14-23(15-12-20)27(25,26)16-13-19-7-5-4-6-8-19/h4-8,13,16-18,20H,9-12,14-15H2,1-3H3,(H,22,24)/b16-13+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.564 g/mol  logS: -4.39833  SlogP: 3.64  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774349  Sterimol/B1: 3.85094  Sterimol/B2: 4.16049  Sterimol/B3: 5.06246
  Sterimol/B4: 5.94967  Sterimol/L: 18.8665 
 
 Surface and Volume Properties
  Accessible surface: 703.807  Positive charged surface: 454.884  Negative charged surface: 248.922  Volume: 394.875
  Hydrophobic surface: 557.207  Hydrophilic surface: 146.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.