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VITASM-ZINC04735925

 MMsINC code: MMs03962192
Type: Neutral
Formula: C6H7BrN2OS
SMILES:   BrC(C(=O)Nc1sccn1)C
InChI:   InChI=1/C6H7BrN2OS/c1-4(7)5(10)9-6-8-2-3-11-6/h2-4H,1H3,(H,8,9,10)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.105 g/mol  logS: -2.47908  SlogP: 2.2849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560287  Sterimol/B1: 2.51141  Sterimol/B2: 2.95662  Sterimol/B3: 3.55297
  Sterimol/B4: 4.78219  Sterimol/L: 11.7859 
 
 Surface and Volume Properties
  Accessible surface: 370.991  Positive charged surface: 173.242  Negative charged surface: 197.749  Volume: 168.75
  Hydrophobic surface: 199.74  Hydrophilic surface: 171.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.