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ENAMINE-ZINC03245625

 MMsINC code: MMs01327464
Type: Neutral
Formula: C19H18N4O2S
SMILES:   S(C(C(=O)Nc1ccc(NC(=O)C)cc1)C)c1ncnc2c1cccc2
InChI:   InChI=1/C19H18N4O2S/c1-12(26-19-16-5-3-4-6-17(16)20-11-21-19)18(25)23-15-9-7-14(8-10-15)22-13(2)24/h3-12H,1-2H3,(H,22,24)(H,23,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=96.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.445 g/mol  logS: -6.00017  SlogP: 3.7075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146925  Sterimol/B1: 2.43119  Sterimol/B2: 2.66635  Sterimol/B3: 3.87469
  Sterimol/B4: 7.21068  Sterimol/L: 20.2734 
 
 Surface and Volume Properties
  Accessible surface: 629.445  Positive charged surface: 372.675  Negative charged surface: 250.802  Volume: 340.125
  Hydrophobic surface: 442.157  Hydrophilic surface: 187.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.