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NCID-ZINC01659808

 MMsINC code: MMs02297334
Type: Ionized
Formula: C9H21N2O4S+
SMILES:   S(=O)(=O)([O-])CC([NH+]1CC[NH+](CC1)CCO)C
InChI:   InChI=1/C9H20N2O4S/c1-9(8-16(13,14)15)11-4-2-10(3-5-11)6-7-12/h9,12H,2-8H2,1H3,(H,13,14,15)/p+1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=45.7617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.343 g/mol  logS: 0.29688  SlogP: -4.3042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139575  Sterimol/B1: 2.38447  Sterimol/B2: 3.13686  Sterimol/B3: 3.82283
  Sterimol/B4: 6.20563  Sterimol/L: 12.9088 
 
 Surface and Volume Properties
  Accessible surface: 437.53  Positive charged surface: 317.753  Negative charged surface: 119.778  Volume: 229.125
  Hydrophobic surface: 257.662  Hydrophilic surface: 179.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 2
  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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MMs02297333
NCID-ZINC01659808