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ENAMINE-ZINC04165775

 MMsINC code: MMs01532206
Type: Neutral
Formula: C19H28N2O3S2
SMILES:   S(CCC(NS(=O)(=O)\C=C\c1ccccc1)C(=O)N1CCC(CC1)C)C
InChI:   InChI=1/C19H28N2O3S2/c1-16-8-12-21(13-9-16)19(22)18(10-14-25-2)20-26(23,24)15-11-17-6-4-3-5-7-17/h3-7,11,15-16,18,20H,8-10,12-14H2,1-2H3/b15-11+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.576 g/mol  logS: -3.96907  SlogP: 2.9569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130991  Sterimol/B1: 3.29738  Sterimol/B2: 4.98269  Sterimol/B3: 5.59203
  Sterimol/B4: 6.44878  Sterimol/L: 18.0828 
 
 Surface and Volume Properties
  Accessible surface: 665.856  Positive charged surface: 392.601  Negative charged surface: 273.255  Volume: 379.875
  Hydrophobic surface: 505.233  Hydrophilic surface: 160.623
 
 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.