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PUBCHEM-ZINC00070138

 MMsINC code: MMs02631473
Type: Neutral
Formula: C13H13N3O3S
SMILES:   S(Cc1ccccc1)CC(=O)NC1=CNC(=O)NC1=O
InChI:   InChI=1/C13H13N3O3S/c17-11(8-20-7-9-4-2-1-3-5-9)15-10-6-14-13(19)16-12(10)18/h1-6H,7-8H2,(H,15,17)(H2,14,16,18,19)

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Potential Energy
Epot(MMFF94)=56.8631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.331 g/mol  logS: -3.41095  SlogP: 0.9832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486365  Sterimol/B1: 2.75352  Sterimol/B2: 3.17293  Sterimol/B3: 4.30163
  Sterimol/B4: 4.33235  Sterimol/L: 17.6004 
 
 Surface and Volume Properties
  Accessible surface: 524.088  Positive charged surface: 301.908  Negative charged surface: 222.179  Volume: 255.75
  Hydrophobic surface: 295.882  Hydrophilic surface: 228.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.