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ANALYTICONDISCOVERY-ZINC05433690

 MMsINC code: MMs00037502
Type: Neutral
Formula: C13H14N4O4S
SMILES:   s1cccc1C(=O)N1CC2N(CC1)C(=O)N(CC(=O)N)C2=O
InChI:   InChI=1/C13H14N4O4S/c14-10(18)7-17-11(19)8-6-15(3-4-16(8)13(17)21)12(20)9-2-1-5-22-9/h1-2,5,8H,3-4,6-7H2,(H2,14,18)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=59.3716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.345 g/mol  logS: -1.99705  SlogP: -0.678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651895  Sterimol/B1: 3.40623  Sterimol/B2: 3.42352  Sterimol/B3: 3.66442
  Sterimol/B4: 4.27352  Sterimol/L: 16.4258 
 
 Surface and Volume Properties
  Accessible surface: 508.505  Positive charged surface: 299.525  Negative charged surface: 208.981  Volume: 266.875
  Hydrophobic surface: 295.083  Hydrophilic surface: 213.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.