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APOLLO-ZINC00140504

 MMsINC code: MMs00043506
Type: Neutral
Formula: C7H11BrN2S
SMILES:   Brc1sc(nc1C(C)(C)C)N
InChI:   InChI=1/C7H11BrN2S/c1-7(2,3)4-5(8)11-6(9)10-4/h1-3H3,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.149 g/mol  logS: -2.89748  SlogP: 2.7853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192805  Sterimol/B1: 2.37514  Sterimol/B2: 3.97205  Sterimol/B3: 4.87409
  Sterimol/B4: 4.94328  Sterimol/L: 10.2164 
 
 Surface and Volume Properties
  Accessible surface: 372.565  Positive charged surface: 190.292  Negative charged surface: 182.274  Volume: 179
  Hydrophobic surface: 233.094  Hydrophilic surface: 139.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.