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ASINEX-ZINC04503495

 MMsINC code: MMs00344897
Type: Ionized
Formula: C12H7BrNO4S2-
SMILES:   Brc1cc(ccc1O)\C=C/1\SC(=S)N(CC(=O)[O-])C\1=O
InChI:   InChI=1/C12H8BrNO4S2/c13-7-3-6(1-2-8(7)15)4-9-11(18)14(5-10(16)17)12(19)20-9/h1-4,15H,5H2,(H,16,17)/p-1/b9-4+

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Potential Energy
Epot(MMFF94)=35.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.227 g/mol  logS: -5.22268  SlogP: 1.1058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128982  Sterimol/B1: 2.70176  Sterimol/B2: 4.04527  Sterimol/B3: 5.46238
  Sterimol/B4: 5.84141  Sterimol/L: 13.9857 
 
 Surface and Volume Properties
  Accessible surface: 511.623  Positive charged surface: 170.722  Negative charged surface: 340.901  Volume: 267.25
  Hydrophobic surface: 258.881  Hydrophilic surface: 252.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00344896
ASINEX-ZINC04503495