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ENAMINE-ZINC06651953

 MMsINC code: MMs01692558
Type: Neutral
Formula: C22H28N2O2S
SMILES:   S(=O)(=O)(NC1Cc2c(cccc2)C1N1CCCCCCC1)c1ccccc1
InChI:   InChI=1/C22H28N2O2S/c25-27(26,19-12-5-4-6-13-19)23-21-17-18-11-7-8-14-20(18)22(21)24-15-9-2-1-3-10-16-24/h4-8,11-14,21-23H,1-3,9-10,15-17H2/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.544 g/mol  logS: -4.54366  SlogP: 3.99247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184282  Sterimol/B1: 3.76365  Sterimol/B2: 4.03278  Sterimol/B3: 4.53048
  Sterimol/B4: 6.66469  Sterimol/L: 13.46 
 
 Surface and Volume Properties
  Accessible surface: 597.908  Positive charged surface: 367.296  Negative charged surface: 230.612  Volume: 373.25
  Hydrophobic surface: 524.808  Hydrophilic surface: 73.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01692559
ENAMINE-ZINC06651953