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NANOSIN-ZINC03909670

 MMsINC code: MMs02204013
Type: Neutral
Formula: C12H9BrN2O2S
SMILES:   Brc1cc(sc1)\C=N\Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C12H9BrN2O2S/c13-9-5-11(18-7-9)6-14-15-10-3-1-8(2-4-10)12(16)17/h1-7,15H,(H,16,17)/b14-6+

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Potential Energy
Epot(MMFF94)=54.8787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.186 g/mol  logS: -3.87337  SlogP: 3.6548  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.70555e-07  Sterimol/B1: 2.17746  Sterimol/B2: 2.19254  Sterimol/B3: 3.06216
  Sterimol/B4: 5.39693  Sterimol/L: 17.6298 
 
 Surface and Volume Properties
  Accessible surface: 504.748  Positive charged surface: 210.682  Negative charged surface: 294.066  Volume: 250.875
  Hydrophobic surface: 366.177  Hydrophilic surface: 138.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02204014
NANOSIN-ZINC03909670