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PUBCHEM-ZINC03765499

 MMsINC code: MMs03074602
Type: Neutral
Formula: C13H13BrN2OS
SMILES:   Brc1ccc(cc1)-c1nc(sc1)CCNC(=O)C
InChI:   InChI=1/C13H13BrN2OS/c1-9(17)15-7-6-13-16-12(8-18-13)10-2-4-11(14)5-3-10/h2-5,8H,6-7H2,1H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.23 g/mol  logS: -3.78686  SlogP: 3.25117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036979  Sterimol/B1: 3.31437  Sterimol/B2: 3.52257  Sterimol/B3: 3.56448
  Sterimol/B4: 5.90674  Sterimol/L: 17.3532 
 
 Surface and Volume Properties
  Accessible surface: 526.192  Positive charged surface: 252.305  Negative charged surface: 273.887  Volume: 266
  Hydrophobic surface: 466.95  Hydrophilic surface: 59.242
 
 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.