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ANALYTICONDISCOVERY-ZINC05433726

 MMsINC code: MMs00037543
Type: Neutral
Formula: C13H17N3O4S2
SMILES:   s1cccc1CCN1C(=O)C2N(CCN(S(=O)(=O)C)C2)C1=O
InChI:   InChI=1/C13H17N3O4S2/c1-22(19,20)14-6-7-15-11(9-14)12(17)16(13(15)18)5-4-10-3-2-8-21-10/h2-3,8,11H,4-7,9H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=28.3333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.428 g/mol  logS: -1.59742  SlogP: 0.19857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517965  Sterimol/B1: 1.97262  Sterimol/B2: 2.88111  Sterimol/B3: 4.67869
  Sterimol/B4: 5.30263  Sterimol/L: 17.1526 
 
 Surface and Volume Properties
  Accessible surface: 541.456  Positive charged surface: 300.317  Negative charged surface: 241.14  Volume: 290
  Hydrophobic surface: 405.433  Hydrophilic surface: 136.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.