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OTAVA-ZINC05375216

 MMsINC code: MMs02595188
Type: Neutral
Formula: C13H10Br2N2S
SMILES:   Brc1ccccc1NC(=S)Nc1ccccc1Br
InChI:   InChI=1/C13H10Br2N2S/c14-9-5-1-3-7-11(9)16-13(18)17-12-8-4-2-6-10(12)15/h1-8H,(H2,16,17,18)

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Potential Energy
Epot(MMFF94)=130.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.111 g/mol  logS: -6.64947  SlogP: 5.0205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670394  Sterimol/B1: 2.36877  Sterimol/B2: 2.93888  Sterimol/B3: 4.90277
  Sterimol/B4: 5.9347  Sterimol/L: 14.3798 
 
 Surface and Volume Properties
  Accessible surface: 509.403  Positive charged surface: 181.162  Negative charged surface: 328.241  Volume: 277.625
  Hydrophobic surface: 447.594  Hydrophilic surface: 61.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.