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PUBCHEM-ZINC06048749

 MMsINC code: MMs03513961
Type: Neutral
Formula: C10H23N3O4S2
SMILES:   S(=O)(=O)(N1CCN(CC1)CCNS(=O)(=O)CC)CC
InChI:   InChI=1/C10H23N3O4S2/c1-3-18(14,15)11-5-6-12-7-9-13(10-8-12)19(16,17)4-2/h11H,3-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=19.9845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.443 g/mol  logS: 0.01581  SlogP: -1.107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495926  Sterimol/B1: 2.16095  Sterimol/B2: 2.97295  Sterimol/B3: 4.13477
  Sterimol/B4: 5.78038  Sterimol/L: 17.4661 
 
 Surface and Volume Properties
  Accessible surface: 546.323  Positive charged surface: 373.596  Negative charged surface: 172.727  Volume: 275.75
  Hydrophobic surface: 360.311  Hydrophilic surface: 186.012
 
 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


MMs03513962
PUBCHEM-ZINC06048749