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PUBCHEM-ZINC02115703

 MMsINC code: MMs02873446
Type: Neutral
Formula: C9H10Br2N2OS
SMILES:   BrC1(Br)CC1(C(=O)Nc1sc(cn1)C)C
InChI:   InChI=1/C9H10Br2N2OS/c1-5-3-12-7(15-5)13-6(14)8(2)4-9(8,10)11/h3H,4H2,1-2H3,(H,12,13,14)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.066 g/mol  logS: -3.92361  SlogP: 3.70602  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0561985  Sterimol/B1: 3.1531  Sterimol/B2: 3.32204  Sterimol/B3: 4.11187
  Sterimol/B4: 4.45369  Sterimol/L: 14.1138 
 
 Surface and Volume Properties
  Accessible surface: 468.431  Positive charged surface: 191.98  Negative charged surface: 276.451  Volume: 242
  Hydrophobic surface: 406.377  Hydrophilic surface: 62.054
 
 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.