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ENAMINE-ZINC06313752

 MMsINC code: MMs01661057
Type: Neutral
Formula: C15H17BrN2O2S
SMILES:   Brc1ccc(OCCSC=2NC(=O)C=C(N=2)CCC)cc1
InChI:   InChI=1/C15H17BrN2O2S/c1-2-3-12-10-14(19)18-15(17-12)21-9-8-20-13-6-4-11(16)5-7-13/h4-7,10H,2-3,8-9H2,1H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.283 g/mol  logS: -5.6727  SlogP: 3.7309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191941  Sterimol/B1: 2.03822  Sterimol/B2: 2.42214  Sterimol/B3: 3.14413
  Sterimol/B4: 8.55076  Sterimol/L: 17.8499 
 
 Surface and Volume Properties
  Accessible surface: 598.806  Positive charged surface: 314.812  Negative charged surface: 283.995  Volume: 309
  Hydrophobic surface: 444.527  Hydrophilic surface: 154.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.