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PUBCHEM-ZINC06071007

 MMsINC code: MMs03523832
Type: Neutral
Formula: C16H28N2O2S
SMILES:   S(=O)(=O)(NCCC(CC(CN)(C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C16H28N2O2S/c1-13-5-7-15(8-6-13)21(19,20)18-10-9-14(2)11-16(3,4)12-17/h5-8,14,18H,9-12,17H2,1-4H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.478 g/mol  logS: -3.11398  SlogP: 2.67452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834151  Sterimol/B1: 2.34858  Sterimol/B2: 3.53526  Sterimol/B3: 3.57905
  Sterimol/B4: 7.93337  Sterimol/L: 16.0837 
 
 Surface and Volume Properties
  Accessible surface: 584.6  Positive charged surface: 372.47  Negative charged surface: 212.13  Volume: 316.875
  Hydrophobic surface: 399.858  Hydrophilic surface: 184.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03523833
PUBCHEM-ZINC06071007