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PUBCHEM-ZINC00334421

 MMsINC code: MMs02657368
Type: Neutral
Formula: C7H3Br2NS
SMILES:   Brc1c2c(sc1Br)ccnc2
InChI:   InChI=1/C7H3Br2NS/c8-6-4-3-10-2-1-5(4)11-7(6)9/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.982 g/mol  logS: -4.11921  SlogP: 3.8213  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.3448e-07  Sterimol/B1: 2.18484  Sterimol/B2: 2.18516  Sterimol/B3: 3.18824
  Sterimol/B4: 5.21689  Sterimol/L: 11.3077 
 
 Surface and Volume Properties
  Accessible surface: 361.599  Positive charged surface: 120.269  Negative charged surface: 235.794  Volume: 178.875
  Hydrophobic surface: 345.828  Hydrophilic surface: 15.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.