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IFLAB-ZINC04338717

 MMsINC code: MMs02043514
Type: Neutral
Formula: C12H17N3O5S2
SMILES:   s1cccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NC
InChI:   InChI=1/C12H17N3O5S2/c1-13-11(16)12(17)14-8-9-15(5-3-6-20-9)22(18,19)10-4-2-7-21-10/h2,4,7,9H,3,5-6,8H2,1H3,(H,13,16)(H,14,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=86.1353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.416 g/mol  logS: -1.98257  SlogP: -0.6526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159104  Sterimol/B1: 2.52436  Sterimol/B2: 4.41798  Sterimol/B3: 4.8512
  Sterimol/B4: 7.1196  Sterimol/L: 14.1993 
 
 Surface and Volume Properties
  Accessible surface: 540.753  Positive charged surface: 352.523  Negative charged surface: 188.23  Volume: 281.875
  Hydrophobic surface: 415.171  Hydrophilic surface: 125.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.