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PUBCHEM-ZINC06855234

 MMsINC code: MMs03875056
Type: Neutral
Formula: C9H21N3O4S
SMILES:   S(O)(=O)(=O)CC(O)CN1CCN(CC1)CCN
InChI:   InChI=1/C9H21N3O4S/c10-1-2-11-3-5-12(6-4-11)7-9(13)8-17(14,15)16/h9,13H,1-8,10H2,(H,14,15,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=51.2325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.35 g/mol  logS: 0.95547  SlogP: -2.7543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497372  Sterimol/B1: 2.42437  Sterimol/B2: 3.1734  Sterimol/B3: 3.54655
  Sterimol/B4: 5.16974  Sterimol/L: 16.9525 
 
 Surface and Volume Properties
  Accessible surface: 489.941  Positive charged surface: 370.184  Negative charged surface: 119.757  Volume: 238.625
  Hydrophobic surface: 267.895  Hydrophilic surface: 222.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs03875057
PUBCHEM-ZINC06855234