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ENAMINE-ZINC03065465

 MMsINC code: MMs01289366
Type: Neutral
Formula: C16H13BrN2OS
SMILES:   Brc1cc(C2NC(=S)NC(=C2)c2ccccc2)c(O)cc1
InChI:   InChI=1/C16H13BrN2OS/c17-11-6-7-15(20)12(8-11)14-9-13(18-16(21)19-14)10-4-2-1-3-5-10/h1-9,14,20H,(H2,18,19,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=39.4331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.263 g/mol  logS: -5.80542  SlogP: 3.8101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136061  Sterimol/B1: 3.32097  Sterimol/B2: 4.43747  Sterimol/B3: 4.94106
  Sterimol/B4: 7.97979  Sterimol/L: 13.7615 
 
 Surface and Volume Properties
  Accessible surface: 546.299  Positive charged surface: 222.136  Negative charged surface: 324.163  Volume: 295.125
  Hydrophobic surface: 390.141  Hydrophilic surface: 156.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.