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CHEMDIV-ZINC06818416

 MMsINC code: MMs01041928
Type: Neutral
Formula: C13H16N4O3S2
SMILES:   s1c(nnc1S(=O)(=O)N(Cc1ccccc1)C)NC(=O)CC
InChI:   InChI=1/C13H16N4O3S2/c1-3-11(18)14-12-15-16-13(21-12)22(19,20)17(2)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,14,15,18)

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Potential Energy
Epot(MMFF94)=47.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.428 g/mol  logS: -4.01751  SlogP: 1.9737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109525  Sterimol/B1: 2.79986  Sterimol/B2: 4.57175  Sterimol/B3: 4.86388
  Sterimol/B4: 6.02145  Sterimol/L: 14.7029 
 
 Surface and Volume Properties
  Accessible surface: 540.16  Positive charged surface: 319.059  Negative charged surface: 221.101  Volume: 293.375
  Hydrophobic surface: 373.171  Hydrophilic surface: 166.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.