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IFLAB-ZINC00791263

 MMsINC code: MMs01980296
Type: Neutral
Formula: C17H16N4O4S
SMILES:   s1c2N=CN(CC(=O)N)C(=O)c2c(C)c1C(=O)Nc1ccccc1OC
InChI:   InChI=1/C17H16N4O4S/c1-9-13-16(19-8-21(17(13)24)7-12(18)22)26-14(9)15(23)20-10-5-3-4-6-11(10)25-2/h3-6,8H,7H2,1-2H3,(H2,18,22)(H,20,23)

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Potential Energy
Epot(MMFF94)=82.1778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.405 g/mol  logS: -4.55907  SlogP: 1.91832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201114  Sterimol/B1: 2.19871  Sterimol/B2: 2.80304  Sterimol/B3: 4.15713
  Sterimol/B4: 7.11785  Sterimol/L: 18.671 
 
 Surface and Volume Properties
  Accessible surface: 604.495  Positive charged surface: 381.552  Negative charged surface: 222.943  Volume: 323.125
  Hydrophobic surface: 398.534  Hydrophilic surface: 205.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.