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PUBCHEM-ZINC00325571

 MMsINC code: MMs02654749
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CC1)C
InChI:   InChI=1/C17H19N3O2S/c1-11-3-5-13(6-4-11)16(22)20(14-7-8-14)10-15(21)19-17-18-9-12(2)23-17/h3-6,9,14H,7-8,10H2,1-2H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=162.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -4.23251  SlogP: 3.00324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738896  Sterimol/B1: 1.969  Sterimol/B2: 3.43618  Sterimol/B3: 3.63436
  Sterimol/B4: 11.0131  Sterimol/L: 15.2249 
 
 Surface and Volume Properties
  Accessible surface: 592.246  Positive charged surface: 358.941  Negative charged surface: 233.304  Volume: 311.5
  Hydrophobic surface: 474.844  Hydrophilic surface: 117.402
 
 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.