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NCID-ZINC06041489

 MMsINC code: MMs02519695
Type: Neutral
Formula: C17H15BrN2OS
SMILES:   Brc1cc(ccc1)C1SC(NC(=C1)c1cc(ccc1O)C)=N
InChI:   InChI=1/C17H15BrN2OS/c1-10-5-6-15(21)13(7-10)14-9-16(22-17(19)20-14)11-3-2-4-12(18)8-11/h2-9,16,21H,1H3,(H2,19,20)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=50.9642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.29 g/mol  logS: -6.47008  SlogP: 4.91199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205196  Sterimol/B1: 1.43135  Sterimol/B2: 2.19207  Sterimol/B3: 7.1102
  Sterimol/B4: 9.07823  Sterimol/L: 13.6082 
 
 Surface and Volume Properties
  Accessible surface: 579.491  Positive charged surface: 275.234  Negative charged surface: 304.258  Volume: 314.5
  Hydrophobic surface: 426.034  Hydrophilic surface: 153.457
 
 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.