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IFLAB-ZINC00145679

 MMsINC code: MMs01975459
Type: Neutral
Formula: C14H15N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C=C(C)C)cc1
InChI:   InChI=1/C14H15N3O3S2/c1-10(2)9-13(18)16-11-3-5-12(6-4-11)22(19,20)17-14-15-7-8-21-14/h3-9H,1-2H3,(H,15,17)(H,16,18)

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Potential Energy
Epot(MMFF94)=54.2582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.424 g/mol  logS: -3.87721  SlogP: 2.8486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741206  Sterimol/B1: 2.63764  Sterimol/B2: 4.85435  Sterimol/B3: 5.1373
  Sterimol/B4: 5.15055  Sterimol/L: 16.0717 
 
 Surface and Volume Properties
  Accessible surface: 554.16  Positive charged surface: 313.739  Negative charged surface: 240.421  Volume: 288.25
  Hydrophobic surface: 399.279  Hydrophilic surface: 154.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.