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IFLAB-ZINC00151765

 MMsINC code: MMs01976559
Type: Neutral
Formula: C13H20N2O2S
SMILES:   S(=O)(=O)(N)c1ccc(N2CC(CC(C2)C)C)cc1
InChI:   InChI=1/C13H20N2O2S/c1-10-7-11(2)9-15(8-10)12-3-5-13(6-4-12)18(14,16)17/h3-6,10-11H,7-9H2,1-2H3,(H2,14,16,17)/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.381 g/mol  logS: -2.69659  SlogP: 1.8163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708589  Sterimol/B1: 2.28824  Sterimol/B2: 2.44251  Sterimol/B3: 3.94878
  Sterimol/B4: 6.44703  Sterimol/L: 14.0869 
 
 Surface and Volume Properties
  Accessible surface: 480.633  Positive charged surface: 306.444  Negative charged surface: 174.188  Volume: 252.75
  Hydrophobic surface: 304.398  Hydrophilic surface: 176.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01976560
IFLAB-ZINC00151765