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NCID-ZINC00346058

 MMsINC code: MMs02214396
Type: Neutral
Formula: C5H5BrN2OS
SMILES:   Brc1sc(nc1)NC(=O)C
InChI:   InChI=1/C5H5BrN2OS/c1-3(9)8-5-7-2-4(6)10-5/h2H,1H3,(H,7,8,9)

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Potential Energy
Epot(MMFF94)=15.8483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.078 g/mol  logS: -2.46735  SlogP: 1.864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148635  Sterimol/B1: 2.37482  Sterimol/B2: 2.37529  Sterimol/B3: 3.0858
  Sterimol/B4: 3.66469  Sterimol/L: 11.8609 
 
 Surface and Volume Properties
  Accessible surface: 345.828  Positive charged surface: 154.723  Negative charged surface: 191.105  Volume: 152.25
  Hydrophobic surface: 263.358  Hydrophilic surface: 82.47
 
 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.