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ASINEX-ZINC03044172

 MMsINC code: MMs00284203
Type: Neutral
Formula: C17H12BrNO2S2
SMILES:   Brc1ccc(cc1)-c1oc(cc1)\C=C/1\SC(=S)N(CC=C)C\1=O
InChI:   InChI=1/C17H12BrNO2S2/c1-2-9-19-16(20)15(23-17(19)22)10-13-7-8-14(21-13)11-3-5-12(18)6-4-11/h2-8,10H,1,9H2/b15-10-

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Potential Energy
Epot(MMFF94)=44.4384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.324 g/mol  logS: -7.97132  SlogP: 5.0963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198972  Sterimol/B1: 2.46593  Sterimol/B2: 4.02745  Sterimol/B3: 4.12985
  Sterimol/B4: 6.93356  Sterimol/L: 17.5985 
 
 Surface and Volume Properties
  Accessible surface: 599.563  Positive charged surface: 236.442  Negative charged surface: 363.12  Volume: 327.25
  Hydrophobic surface: 422.561  Hydrophilic surface: 177.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.