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IFLAB-ZINC00115409

 MMsINC code: MMs01974131
Type: Neutral
Formula: C17H15N3OS
SMILES:   s1c(C)c(nc1NC(=O)c1ncccc1)-c1ccc(cc1)C
InChI:   InChI=1/C17H15N3OS/c1-11-6-8-13(9-7-11)15-12(2)22-17(19-15)20-16(21)14-5-3-4-10-18-14/h3-10H,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=80.1906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.393 g/mol  logS: -4.90351  SlogP: 4.07424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122146  Sterimol/B1: 2.60682  Sterimol/B2: 2.81653  Sterimol/B3: 2.93075
  Sterimol/B4: 6.93486  Sterimol/L: 18.3003 
 
 Surface and Volume Properties
  Accessible surface: 565.214  Positive charged surface: 331.427  Negative charged surface: 233.787  Volume: 292.5
  Hydrophobic surface: 478.914  Hydrophilic surface: 86.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.