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IFLAB-ZINC03881276

 MMsINC code: MMs02006325
Type: Neutral
Formula: C10H21NO2S
SMILES:   S1(=O)(=O)CC(NCCCCCC)CC1
InChI:   InChI=1/C10H21NO2S/c1-2-3-4-5-7-11-10-6-8-14(12,13)9-10/h10-11H,2-9H2,1H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=6.3505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.349 g/mol  logS: -1.8939  SlogP: 1.3434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476522  Sterimol/B1: 3.1689  Sterimol/B2: 3.20594  Sterimol/B3: 3.60904
  Sterimol/B4: 3.8279  Sterimol/L: 15.7704 
 
 Surface and Volume Properties
  Accessible surface: 466.247  Positive charged surface: 326.342  Negative charged surface: 139.904  Volume: 221.75
  Hydrophobic surface: 351.851  Hydrophilic surface: 114.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02006326
IFLAB-ZINC03881276