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ASINEX-ZINC01202822

 MMsINC code: MMs00230965
Type: Ionized
Formula: C9H18NO3S+
SMILES:   S1(=O)(=O)CC([NH+]2CCCCC2)C(O)C1
InChI:   InChI=1/C9H17NO3S/c11-9-7-14(12,13)6-8(9)10-4-2-1-3-5-10/h8-9,11H,1-7H2/p+1/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=17.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.313 g/mol  logS: -0.27566  SlogP: -1.7869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13774  Sterimol/B1: 3.22171  Sterimol/B2: 3.32002  Sterimol/B3: 3.56853
  Sterimol/B4: 3.70164  Sterimol/L: 11.7449 
 
 Surface and Volume Properties
  Accessible surface: 399.467  Positive charged surface: 282.789  Negative charged surface: 116.677  Volume: 202.875
  Hydrophobic surface: 274.679  Hydrophilic surface: 124.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs00230964
ASINEX-ZINC01202822