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PUBCHEM-ZINC01452425

 MMsINC code: MMs02807039
Type: Neutral
Formula: C14H15N3O2S
SMILES:   s1ccnc1NC(=O)C(NC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C14H15N3O2S/c1-9-4-3-5-11(8-9)13(19)16-10(2)12(18)17-14-15-6-7-20-14/h3-8,10H,1-2H3,(H,16,19)(H,15,17,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=59.4572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -3.79994  SlogP: 2.20852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312907  Sterimol/B1: 2.52149  Sterimol/B2: 3.94361  Sterimol/B3: 4.31995
  Sterimol/B4: 4.76858  Sterimol/L: 17.8356 
 
 Surface and Volume Properties
  Accessible surface: 532.486  Positive charged surface: 303.775  Negative charged surface: 228.71  Volume: 266.875
  Hydrophobic surface: 412.269  Hydrophilic surface: 120.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.