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ENAMINE-ZINC03331310

 MMsINC code: MMs01376877
Type: Ionized
Formula: C9H20NO2S+
SMILES:   S1(=O)(=O)CC([NH2+]C(CCC)C)CC1
InChI:   InChI=1/C9H19NO2S/c1-3-4-8(2)10-9-5-6-13(11,12)7-9/h8-10H,3-7H2,1-2H3/p+1/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=12.1822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.33 g/mol  logS: -1.16628  SlogP: -0.0745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142055  Sterimol/B1: 2.51906  Sterimol/B2: 3.42285  Sterimol/B3: 3.7299
  Sterimol/B4: 5.73118  Sterimol/L: 12.4 
 
 Surface and Volume Properties
  Accessible surface: 426.096  Positive charged surface: 284.46  Negative charged surface: 141.635  Volume: 207.5
  Hydrophobic surface: 293.706  Hydrophilic surface: 132.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01376876
ENAMINE-ZINC03331310