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NCID-ZINC01711570

 MMsINC code: MMs02338577
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)=19.1491 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: 0.171538  Sterimol/B1: 2.21974  Sterimol/B2: 2.40201  Sterimol/B3: 4.33875
  Sterimol/B4: 5.59698  Sterimol/L: 11.6974 
 
 Surface and Volume Properties
  Accessible surface: 386.617  Positive charged surface: 222.265  Negative charged surface: 106.912  Volume: 196.25
  Hydrophobic surface: 281.005  Hydrophilic surface: 105.612
 
 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:


MMs02338576
NCID-ZINC01711570