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IFLAB-ZINC02723070

 MMsINC code: MMs02002316
Type: Neutral
Formula: C17H18N4O2S
SMILES:   S(CC(=O)Nc1noc(c1)C)c1nccn1-c1cccc(C)c1C
InChI:   InChI=1/C17H18N4O2S/c1-11-5-4-6-14(13(11)3)21-8-7-18-17(21)24-10-16(22)19-15-9-12(2)23-20-15/h4-9H,10H2,1-3H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=98.4805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.423 g/mol  logS: -5.23193  SlogP: 3.51636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696144  Sterimol/B1: 2.14419  Sterimol/B2: 2.87171  Sterimol/B3: 5.4597
  Sterimol/B4: 9.32328  Sterimol/L: 16.1832 
 
 Surface and Volume Properties
  Accessible surface: 603.318  Positive charged surface: 356.44  Negative charged surface: 246.878  Volume: 318.625
  Hydrophobic surface: 472.3  Hydrophilic surface: 131.018
 
 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.