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CHEMSTAR-ZINC03865818

 MMsINC code: MMs01085794
Type: Ionized
Formula: C8H18NO2S+
SMILES:   S1(=O)(=O)CC([NH2+]CCCC)CC1
InChI:   InChI=1/C8H17NO2S/c1-2-3-5-9-8-4-6-12(10,11)7-8/h8-9H,2-7H2,1H3/p+1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=7.67422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.303 g/mol  logS: -0.83907  SlogP: -0.463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675091  Sterimol/B1: 3.08509  Sterimol/B2: 3.0884  Sterimol/B3: 3.57677
  Sterimol/B4: 3.77818  Sterimol/L: 13.3104 
 
 Surface and Volume Properties
  Accessible surface: 413.459  Positive charged surface: 287.794  Negative charged surface: 125.665  Volume: 188.125
  Hydrophobic surface: 288.452  Hydrophilic surface: 125.007
 
 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:


MMs01085793
CHEMSTAR-ZINC03865818