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APOLLO-ZINC02528129

 MMsINC code: MMs00052900
Type: Neutral
Formula: C7H7BrN2S
SMILES:   Brc1cc(NC(=S)N)ccc1
InChI:   InChI=1/C7H7BrN2S/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.117 g/mol  logS: -3.65964  SlogP: 2.1046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349322  Sterimol/B1: 2.20614  Sterimol/B2: 2.51705  Sterimol/B3: 3.81145
  Sterimol/B4: 5.79953  Sterimol/L: 11.3373 
 
 Surface and Volume Properties
  Accessible surface: 370.92  Positive charged surface: 153.246  Negative charged surface: 217.674  Volume: 170
  Hydrophobic surface: 220.725  Hydrophilic surface: 150.195
 
 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.