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PUBCHEM-ZINC00224897

 MMsINC code: MMs02642265
Type: Neutral
Formula: C9H20N2O2S
SMILES:   S(=O)(=O)(NC1CCCCC1)NC(C)C
InChI:   InChI=1/C9H20N2O2S/c1-8(2)10-14(12,13)11-9-6-4-3-5-7-9/h8-11H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-43.7975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.337 g/mol  logS: -1.22185  SlogP: 1.1515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111968  Sterimol/B1: 3.15353  Sterimol/B2: 3.54831  Sterimol/B3: 4.073
  Sterimol/B4: 4.26446  Sterimol/L: 12.36 
 
 Surface and Volume Properties
  Accessible surface: 421.385  Positive charged surface: 288.377  Negative charged surface: 133.008  Volume: 211.625
  Hydrophobic surface: 286.872  Hydrophilic surface: 134.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.