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PHARMEK-ZINC01750151

 MMsINC code: MMs02621574
Type: Neutral
Formula: C14H17Br2NO4S
SMILES:   BrC1C2C3C(C(C2)C1Br)C(=O)N(C(CCSC)C(O)=O)C3=O
InChI:   InChI=1/C14H17Br2NO4S/c1-22-3-2-7(14(20)21)17-12(18)8-5-4-6(9(8)13(17)19)11(16)10(5)15/h5-11H,2-4H2,1H3,(H,20,21)/t5-,6+,7-,8+,9-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=58.7878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.167 g/mol  logS: -3.73489  SlogP: 2.8104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1236  Sterimol/B1: 2.98276  Sterimol/B2: 3.47203  Sterimol/B3: 4.36863
  Sterimol/B4: 8.53178  Sterimol/L: 15.0529 
 
 Surface and Volume Properties
  Accessible surface: 556.446  Positive charged surface: 238.536  Negative charged surface: 317.91  Volume: 321.125
  Hydrophobic surface: 232.824  Hydrophilic surface: 323.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs02621575
PHARMEK-ZINC01750151