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ENAMINE-ZINC07141429

 MMsINC code: MMs01723103
Type: Neutral
Formula: C17H23N3O3S2
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=S)N(CC=C)CC=C)cc1
InChI:   InChI=1/C17H23N3O3S2/c1-3-9-19(10-4-2)17(24)18-15-5-7-16(8-6-15)25(21,22)20-11-13-23-14-12-20/h3-8H,1-2,9-14H2,(H,18,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.521 g/mol  logS: -3.97328  SlogP: 2.0783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044974  Sterimol/B1: 2.29263  Sterimol/B2: 3.03082  Sterimol/B3: 4.27365
  Sterimol/B4: 9.06706  Sterimol/L: 16.339 
 
 Surface and Volume Properties
  Accessible surface: 627.879  Positive charged surface: 393.804  Negative charged surface: 234.075  Volume: 351.875
  Hydrophobic surface: 415.418  Hydrophilic surface: 212.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.