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NCID-ZINC01579501

 MMsINC code: MMs02237303
Type: Neutral
Formula: C12H28N2O2S2
SMILES:   S(SCCN(CC)CC)(=O)(=O)CCN(CC)CC
InChI:   InChI=1/C12H28N2O2S2/c1-5-13(6-2)9-11-17-18(15,16)12-10-14(7-3)8-4/h5-12H2,1-4H3

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Potential Energy
Epot(MMFF94)=27.2983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.5 g/mol  logS: -1.91013  SlogP: 1.733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957343  Sterimol/B1: 2.41764  Sterimol/B2: 2.91969  Sterimol/B3: 4.60374
  Sterimol/B4: 7.52913  Sterimol/L: 15.5032 
 
 Surface and Volume Properties
  Accessible surface: 580.654  Positive charged surface: 395.893  Negative charged surface: 184.761  Volume: 297.75
  Hydrophobic surface: 395.321  Hydrophilic surface: 185.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02237304
NCID-ZINC01579501