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NCID-ZINC01753057

 MMsINC code: MMs02363018
Type: Neutral
Formula: C14H11BrN2O2S
SMILES:   Brc1cc(ccc1)C(=O)NC(=S)Nc1cc(O)ccc1
InChI:   InChI=1/C14H11BrN2O2S/c15-10-4-1-3-9(7-10)13(19)17-14(20)16-11-5-2-6-12(18)8-11/h1-8,18H,(H2,16,17,19,20)

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Potential Energy
Epot(MMFF94)=115.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.224 g/mol  logS: -5.5468  SlogP: 3.2815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165861  Sterimol/B1: 2.53636  Sterimol/B2: 3.31573  Sterimol/B3: 3.36241
  Sterimol/B4: 6.14131  Sterimol/L: 16.3484 
 
 Surface and Volume Properties
  Accessible surface: 534.188  Positive charged surface: 234.217  Negative charged surface: 299.971  Volume: 275.375
  Hydrophobic surface: 376.388  Hydrophilic surface: 157.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.