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OTAVA-ZINC04745951

 MMsINC code: MMs02585533
Type: Neutral
Formula: C15H9BrN2OS2
SMILES:   Brc1ccccc1N1C(=O)/C(/SC1=S)=C/c1ncccc1
InChI:   InChI=1/C15H9BrN2OS2/c16-11-6-1-2-7-12(11)18-14(19)13(21-15(18)20)9-10-5-3-4-8-17-10/h1-9H/b13-9+

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Potential Energy
Epot(MMFF94)=102.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.286 g/mol  logS: -6.04698  SlogP: 4.2499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824458  Sterimol/B1: 2.60703  Sterimol/B2: 3.07413  Sterimol/B3: 5.76498
  Sterimol/B4: 6.87021  Sterimol/L: 14.1683 
 
 Surface and Volume Properties
  Accessible surface: 530.902  Positive charged surface: 219.779  Negative charged surface: 311.123  Volume: 293.125
  Hydrophobic surface: 407.467  Hydrophilic surface: 123.435
 
 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.