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NCID-ZINC05463997

 MMsINC code: MMs02464604
Type: Neutral
Formula: C5H7BrN2OS
SMILES:   Brc1n(C)c(S(=O)C)nc1
InChI:   InChI=1/C5H7BrN2OS/c1-8-4(6)3-7-5(8)10(2)9/h3H,1-2H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.094 g/mol  logS: -2.17667  SlogP: 1.2792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126279  Sterimol/B1: 2.03225  Sterimol/B2: 2.93219  Sterimol/B3: 3.26874
  Sterimol/B4: 5.67845  Sterimol/L: 10.9532 
 
 Surface and Volume Properties
  Accessible surface: 344.192  Positive charged surface: 186.982  Negative charged surface: 157.21  Volume: 156.75
  Hydrophobic surface: 278.721  Hydrophilic surface: 65.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.