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PUBCHEM-ZINC05584943

 MMsINC code: MMs03314424
Type: Neutral
Formula: C14H22N2O2S
SMILES:   S1(=O)(=O)CC(Nc2ccccc2)C(NCCCC)C1
InChI:   InChI=1/C14H22N2O2S/c1-2-3-9-15-13-10-19(17,18)11-14(13)16-12-7-5-4-6-8-12/h4-8,13-16H,2-3,9-11H2,1H3/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.408 g/mol  logS: -2.25249  SlogP: 1.6538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102792  Sterimol/B1: 2.78136  Sterimol/B2: 3.65182  Sterimol/B3: 3.7706
  Sterimol/B4: 8.34963  Sterimol/L: 15.1465 
 
 Surface and Volume Properties
  Accessible surface: 532.079  Positive charged surface: 335.589  Negative charged surface: 196.49  Volume: 275.125
  Hydrophobic surface: 422.237  Hydrophilic surface: 109.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03314425
PUBCHEM-ZINC05584943