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ENAMINE-ZINC06048778

 MMsINC code: MMs01650835
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+/m1/s1

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Potential Energy
Epot(MMFF94)=12.1823 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: 0.142242  Sterimol/B1: 2.52049  Sterimol/B2: 3.44157  Sterimol/B3: 3.72456
  Sterimol/B4: 5.73063  Sterimol/L: 12.396 
 
 Surface and Volume Properties
  Accessible surface: 423.191  Positive charged surface: 283.243  Negative charged surface: 139.948  Volume: 207.125
  Hydrophobic surface: 294.362  Hydrophilic surface: 128.829
 
 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:


MMs01650834
ENAMINE-ZINC06048778