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ENAMINE-ZINC06048778

 MMsINC code: MMs01650834
Type: Neutral
Formula: C9H19NO2S
SMILES:   S1(=O)(=O)CC(NC(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/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.96412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.322 g/mol  logS: -1.19067  SlogP: 0.9517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131499  Sterimol/B1: 2.99214  Sterimol/B2: 3.05436  Sterimol/B3: 4.2347
  Sterimol/B4: 5.86484  Sterimol/L: 11.926 
 
 Surface and Volume Properties
  Accessible surface: 419.668  Positive charged surface: 273.539  Negative charged surface: 146.129  Volume: 204
  Hydrophobic surface: 286  Hydrophilic surface: 133.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01650835
ENAMINE-ZINC06048778