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PUBCHEM-ZINC04215065

 MMsINC code: MMs03102095
Type: Neutral
Formula: C8H10BrNO3S
SMILES:   BrC1C2SC(C)(C)C(N2C1=O)C(O)=O
InChI:   InChI=1/C8H10BrNO3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1

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Potential Energy
Epot(MMFF94)=97.7053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.142 g/mol  logS: -2.5712  SlogP: 1.3167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318432  Sterimol/B1: 2.8561  Sterimol/B2: 2.87844  Sterimol/B3: 4.76561
  Sterimol/B4: 5.25756  Sterimol/L: 9.41616 
 
 Surface and Volume Properties
  Accessible surface: 391.433  Positive charged surface: 139.953  Negative charged surface: 211.703  Volume: 199.75
  Hydrophobic surface: 123.803  Hydrophilic surface: 267.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03102096
PUBCHEM-ZINC04215065