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NCID-ZINC01605577

 MMsINC code: MMs02257774
Type: Neutral
Formula: C7H5BrN2S
SMILES:   Brc1cc2NC(=S)Nc2cc1
InChI:   InChI=1/C7H5BrN2S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)

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Potential Energy
Epot(MMFF94)=24.9027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.101 g/mol  logS: -3.91358  SlogP: 2.5714  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.6126e-07  Sterimol/B1: 2.3318  Sterimol/B2: 2.3342  Sterimol/B3: 3.18442
  Sterimol/B4: 4.71433  Sterimol/L: 12.4403 
 
 Surface and Volume Properties
  Accessible surface: 360.532  Positive charged surface: 135.65  Negative charged surface: 224.881  Volume: 163.625
  Hydrophobic surface: 219.184  Hydrophilic surface: 141.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.