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IFLAB-ZINC03881276

 MMsINC code: MMs02006326
Type: Ionized
Formula: C10H22NO2S+
SMILES:   S1(=O)(=O)CC([NH2+]CCCCCC)CC1
InChI:   InChI=1/C10H21NO2S/c1-2-3-4-5-7-11-10-6-8-14(12,13)9-10/h10-11H,2-9H2,1H3/p+1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=7.29975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.357 g/mol  logS: -1.86951  SlogP: 0.3172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042726  Sterimol/B1: 3.09975  Sterimol/B2: 3.14413  Sterimol/B3: 3.48975
  Sterimol/B4: 3.93553  Sterimol/L: 15.8749 
 
 Surface and Volume Properties
  Accessible surface: 474.614  Positive charged surface: 343.853  Negative charged surface: 130.761  Volume: 223.25
  Hydrophobic surface: 350.41  Hydrophilic surface: 124.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02006325
IFLAB-ZINC03881276