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NCID-ZINC01732474

 MMsINC code: MMs02355210
Type: Neutral
Formula: C9H19NO3S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)CCC
InChI:   InChI=1/C9H19NO3S/c1-4-5-14(11,12)10-6-8(2)13-9(3)7-10/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.321 g/mol  logS: -0.94946  SlogP: 0.8354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10404  Sterimol/B1: 3.2126  Sterimol/B2: 3.95592  Sterimol/B3: 4.0585
  Sterimol/B4: 4.81042  Sterimol/L: 13.1781 
 
 Surface and Volume Properties
  Accessible surface: 428.009  Positive charged surface: 302.937  Negative charged surface: 125.072  Volume: 211.875
  Hydrophobic surface: 305.84  Hydrophilic surface: 122.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.