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CHEMBRIDGE-ZINC00142246

 MMsINC code: MMs00591138
Type: Neutral
Formula: C14H15BrN2OS
SMILES:   Brc1ccc(cc1)CSC=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C14H15BrN2OS/c1-2-3-12-8-13(18)17-14(16-12)19-9-10-4-6-11(15)7-5-10/h4-8H,2-3,9H2,1H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.39852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.257 g/mol  logS: -5.59588  SlogP: 4.1185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712105  Sterimol/B1: 2.11552  Sterimol/B2: 3.54522  Sterimol/B3: 3.61067
  Sterimol/B4: 8.50455  Sterimol/L: 16.3504 
 
 Surface and Volume Properties
  Accessible surface: 553.246  Positive charged surface: 277.668  Negative charged surface: 275.578  Volume: 282.125
  Hydrophobic surface: 404.027  Hydrophilic surface: 149.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.