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NCID-ZINC01711572

 MMsINC code: MMs02338581
Type: Ionized
Formula: C9H18NO2S+
SMILES:   S1(=O)(=O)CC([NH+]2CCCCC2)C1C
InChI:   InChI=1/C9H17NO2S/c1-8-9(7-13(8,11)12)10-5-3-2-4-6-10/h8-9H,2-7H2,1H3/p+1/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.314 g/mol  logS: -0.80541  SlogP: -0.7593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234827  Sterimol/B1: 2.27805  Sterimol/B2: 2.71869  Sterimol/B3: 4.61481
  Sterimol/B4: 5.57097  Sterimol/L: 11.3505 
 
 Surface and Volume Properties
  Accessible surface: 395.012  Positive charged surface: 237.644  Negative charged surface: 111.323  Volume: 196.375
  Hydrophobic surface: 285.012  Hydrophilic surface: 110
 
 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:


MMs02338580
NCID-ZINC01711572