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PUBCHEM-ZINC06855231

 MMsINC code: MMs03875050
Type: Neutral
Formula: C8H19N3O3S
SMILES:   S(O)(=O)(=O)CCN1CCN(CC1)CCN
InChI:   InChI=1/C8H19N3O3S/c9-1-2-10-3-5-11(6-4-10)7-8-15(12,13)14/h1-9H2,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=37.2003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.324 g/mol  logS: 0.75293  SlogP: -2.1152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535595  Sterimol/B1: 2.45547  Sterimol/B2: 2.70602  Sterimol/B3: 3.58577
  Sterimol/B4: 4.98822  Sterimol/L: 15.2049 
 
 Surface and Volume Properties
  Accessible surface: 448.705  Positive charged surface: 336.137  Negative charged surface: 112.569  Volume: 214.875
  Hydrophobic surface: 253.818  Hydrophilic surface: 194.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03875051
PUBCHEM-ZINC06855231