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ENAMINE-ZINC06941431

 MMsINC code: MMs01715161
Type: Neutral
Formula: C18H22N2O3S2
SMILES:   s1cccc1CNC(=O)C(NC(=O)c1ccccc1OC)CCSC
InChI:   InChI=1/C18H22N2O3S2/c1-23-16-8-4-3-7-14(16)17(21)20-15(9-11-24-2)18(22)19-12-13-6-5-10-25-13/h3-8,10,15H,9,11-12H2,1-2H3,(H,19,22)(H,20,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.517 g/mol  logS: -4.52218  SlogP: 3.191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076659  Sterimol/B1: 2.18154  Sterimol/B2: 5.75769  Sterimol/B3: 5.80032
  Sterimol/B4: 6.37512  Sterimol/L: 17.8483 
 
 Surface and Volume Properties
  Accessible surface: 671.196  Positive charged surface: 391.109  Negative charged surface: 280.088  Volume: 355.75
  Hydrophobic surface: 564.854  Hydrophilic surface: 106.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.