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ENAMINE-ZINC06507237

 MMsINC code: MMs01664210
Type: Neutral
Formula: C14H13BrO3S
SMILES:   Brc1sc(cc1)C(=O)COc1ccccc1OCC
InChI:   InChI=1/C14H13BrO3S/c1-2-17-11-5-3-4-6-12(11)18-9-10(16)13-7-8-14(15)19-13/h3-8H,2,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.225 g/mol  logS: -5.12042  SlogP: 4.171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101591  Sterimol/B1: 1.969  Sterimol/B2: 2.37823  Sterimol/B3: 2.37846
  Sterimol/B4: 8.43536  Sterimol/L: 16.5005 
 
 Surface and Volume Properties
  Accessible surface: 551.094  Positive charged surface: 257.581  Negative charged surface: 293.513  Volume: 275.875
  Hydrophobic surface: 477.371  Hydrophilic surface: 73.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.