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ENAMINE-ZINC03551968

 MMsINC code: MMs01504044
Type: Neutral
Formula: C14H17BrN2O2S
SMILES:   Brc1ccc(SCC(=O)NC(=O)NC2CCCC2)cc1
InChI:   InChI=1/C14H17BrN2O2S/c15-10-5-7-12(8-6-10)20-9-13(18)17-14(19)16-11-3-1-2-4-11/h5-8,11H,1-4,9H2,(H2,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.272 g/mol  logS: -4.85369  SlogP: 3.3096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225491  Sterimol/B1: 2.55538  Sterimol/B2: 3.31526  Sterimol/B3: 3.44779
  Sterimol/B4: 5.30116  Sterimol/L: 19.5974 
 
 Surface and Volume Properties
  Accessible surface: 572.626  Positive charged surface: 310.498  Negative charged surface: 262.128  Volume: 293.75
  Hydrophobic surface: 446.309  Hydrophilic surface: 126.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.