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ENAMINE-ZINC03888925

 MMsINC code: MMs01529966
Type: Neutral
Formula: C7H8BrN3S
SMILES:   Brc1cc(NC(=S)NN)ccc1
InChI:   InChI=1/C7H8BrN3S/c8-5-2-1-3-6(4-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.132 g/mol  logS: -3.63957  SlogP: 1.6092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429958  Sterimol/B1: 2.19343  Sterimol/B2: 2.86439  Sterimol/B3: 4.02341
  Sterimol/B4: 5.90871  Sterimol/L: 11.9643 
 
 Surface and Volume Properties
  Accessible surface: 392.936  Positive charged surface: 166.878  Negative charged surface: 226.058  Volume: 183
  Hydrophobic surface: 220.725  Hydrophilic surface: 172.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.