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ASINEX-ZINC00847585

 MMsINC code: MMs00190985
Type: Neutral
Formula: C14H9BrN2O3S
SMILES:   Brc1ccc(cc1)C(=O)CSc1oc(nn1)-c1occc1
InChI:   InChI=1/C14H9BrN2O3S/c15-10-5-3-9(4-6-10)11(18)8-21-14-17-16-13(20-14)12-2-1-7-19-12/h1-7H,8H2

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Potential Energy
Epot(MMFF94)=53.5664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.207 g/mol  logS: -7.73214  SlogP: 4.0671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00219637  Sterimol/B1: 2.37475  Sterimol/B2: 2.37536  Sterimol/B3: 3.46893
  Sterimol/B4: 4.99213  Sterimol/L: 19.3674 
 
 Surface and Volume Properties
  Accessible surface: 553.615  Positive charged surface: 204.847  Negative charged surface: 348.768  Volume: 279.875
  Hydrophobic surface: 396.968  Hydrophilic surface: 156.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.