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CHEMBLOCK-ZINC06668040

 MMsINC code: MMs00582192
Type: Neutral
Formula: C15H17N3O3S
SMILES:   S(CC(=O)NC(C(OC)=O)c1ccccc1)c1nccn1C
InChI:   InChI=1/C15H17N3O3S/c1-18-9-8-16-15(18)22-10-12(19)17-13(14(20)21-2)11-6-4-3-5-7-11/h3-9,13H,10H2,1-2H3,(H,17,19)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=66.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.385 g/mol  logS: -3.85489  SlogP: 1.9974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655003  Sterimol/B1: 2.6797  Sterimol/B2: 4.57454  Sterimol/B3: 4.61919
  Sterimol/B4: 5.74192  Sterimol/L: 16.4311 
 
 Surface and Volume Properties
  Accessible surface: 588.109  Positive charged surface: 406.7  Negative charged surface: 181.409  Volume: 297.125
  Hydrophobic surface: 461.529  Hydrophilic surface: 126.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.