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PUBCHEM-ZINC05932347

 MMsINC code: MMs03450399
Type: Neutral
Formula: C17H13BrN2O3S
SMILES:   Brc1cc(C(O)=O)c(NC(=S)NC(=O)\C=C/c2ccccc2)cc1
InChI:   InChI=1/C17H13BrN2O3S/c18-12-7-8-14(13(10-12)16(22)23)19-17(24)20-15(21)9-6-11-4-2-1-3-5-11/h1-10H,(H,22,23)(H2,19,20,21,24)/b9-6-

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Potential Energy
Epot(MMFF94)=144.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.272 g/mol  logS: -6.38397  SlogP: 3.6737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781665  Sterimol/B1: 2.75895  Sterimol/B2: 3.34228  Sterimol/B3: 4.5899
  Sterimol/B4: 6.67589  Sterimol/L: 16.4764 
 
 Surface and Volume Properties
  Accessible surface: 587.198  Positive charged surface: 277.663  Negative charged surface: 309.535  Volume: 322.625
  Hydrophobic surface: 417.988  Hydrophilic surface: 169.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03450400
PUBCHEM-ZINC05932347