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CHEMDIV-ZINC00201212

 MMsINC code: MMs00838492
Type: Neutral
Formula: C15H15N3O3S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)C2OCCC2)cc1
InChI:   InChI=1/C15H15N3O3S/c19-13(18-15-16-7-9-22-15)10-3-5-11(6-4-10)17-14(20)12-2-1-8-21-12/h3-7,9,12H,1-2,8H2,(H,17,20)(H,16,18,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=85.4624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.369 g/mol  logS: -3.72335  SlogP: 2.5129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256776  Sterimol/B1: 2.48956  Sterimol/B2: 2.69587  Sterimol/B3: 4.05467
  Sterimol/B4: 5.07737  Sterimol/L: 18.9845 
 
 Surface and Volume Properties
  Accessible surface: 550.597  Positive charged surface: 345.453  Negative charged surface: 205.144  Volume: 283.5
  Hydrophobic surface: 427.98  Hydrophilic surface: 122.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.