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PUBCHEM-ZINC04676212

 MMsINC code: MMs03152860
Type: Neutral
Formula: C15H17N3O2S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)CCCC)cc1
InChI:   InChI=1/C15H17N3O2S/c1-2-3-4-13(19)17-12-7-5-11(6-8-12)14(20)18-15-16-9-10-21-15/h5-10H,2-4H2,1H3,(H,17,19)(H,16,18,20)

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Potential Energy
Epot(MMFF94)=59.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -4.2679  SlogP: 3.5241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114475  Sterimol/B1: 2.54597  Sterimol/B2: 2.60501  Sterimol/B3: 3.20541
  Sterimol/B4: 6.4709  Sterimol/L: 20.3029 
 
 Surface and Volume Properties
  Accessible surface: 567.242  Positive charged surface: 359.974  Negative charged surface: 207.267  Volume: 284.875
  Hydrophobic surface: 431.711  Hydrophilic surface: 135.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.