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CHEMDIV-ZINC07006234

 MMsINC code: MMs01071343
Type: Neutral
Formula: C16H27N3O4S2
SMILES:   s1cc(S(=O)(=O)N2CCC(N(CCCOCC)C)CC2)cc1C(=O)N
InChI:   InChI=1/C16H27N3O4S2/c1-3-23-10-4-7-18(2)13-5-8-19(9-6-13)25(21,22)14-11-15(16(17)20)24-12-14/h11-13H,3-10H2,1-2H3,(H2,17,20)

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Potential Energy
Epot(MMFF94)=34.2854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.541 g/mol  logS: -2.47912  SlogP: 1.3585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366018  Sterimol/B1: 3.79773  Sterimol/B2: 3.84025  Sterimol/B3: 4.02229
  Sterimol/B4: 6.13868  Sterimol/L: 21.0243 
 
 Surface and Volume Properties
  Accessible surface: 656.312  Positive charged surface: 445.435  Negative charged surface: 210.877  Volume: 356.25
  Hydrophobic surface: 464.334  Hydrophilic surface: 191.978
 
 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


MMs01071344
CHEMDIV-ZINC07006234