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IFLAB-ZINC04077287

 MMsINC code: MMs02013273
Type: Neutral
Formula: C15H17N3OS
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)CCC)C1
InChI:   InChI=1/C15H17N3OS/c1-2-6-14(19)16-15-12-9-20-10-13(12)17-18(15)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=99.5557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.387 g/mol  logS: -4.01725  SlogP: 3.8905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682769  Sterimol/B1: 2.76242  Sterimol/B2: 3.44917  Sterimol/B3: 3.62398
  Sterimol/B4: 8.67746  Sterimol/L: 14.0544 
 
 Surface and Volume Properties
  Accessible surface: 532.668  Positive charged surface: 326.229  Negative charged surface: 206.44  Volume: 275.5
  Hydrophobic surface: 408.736  Hydrophilic surface: 123.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.