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NCID-ZINC01628853

 MMsINC code: MMs02274539
Type: Neutral
Formula: C8H13N3O4S2
SMILES:   S(=O)(=O)(N(NS(=O)(=O)NC)C)c1ccccc1
InChI:   InChI=1/C8H13N3O4S2/c1-9-17(14,15)10-11(2)16(12,13)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3

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Potential Energy
Epot(MMFF94)=45.2836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.341 g/mol  logS: -1.01718  SlogP: -0.7241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128944  Sterimol/B1: 2.16879  Sterimol/B2: 3.34992  Sterimol/B3: 4.25542
  Sterimol/B4: 6.74548  Sterimol/L: 11.9486 
 
 Surface and Volume Properties
  Accessible surface: 439.109  Positive charged surface: 260.446  Negative charged surface: 178.663  Volume: 223.125
  Hydrophobic surface: 293.48  Hydrophilic surface: 145.629
 
 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.