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PUBCHEM-ZINC03711651

 MMsINC code: MMs03054347
Type: Neutral
Formula: C21H30N2O2S
SMILES:   s1cc(cc1C(N1CCCNCC1)c1cc(OCC)c(OCC)cc1)C
InChI:   InChI=1/C21H30N2O2S/c1-4-24-18-8-7-17(14-19(18)25-5-2)21(20-13-16(3)15-26-20)23-11-6-9-22-10-12-23/h7-8,13-15,21-22H,4-6,9-12H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.549 g/mol  logS: -3.8641  SlogP: 4.33412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251608  Sterimol/B1: 2.97761  Sterimol/B2: 3.69231  Sterimol/B3: 7.03286
  Sterimol/B4: 8.92854  Sterimol/L: 14.6748 
 
 Surface and Volume Properties
  Accessible surface: 665.199  Positive charged surface: 498.987  Negative charged surface: 166.212  Volume: 379.875
  Hydrophobic surface: 578.97  Hydrophilic surface: 86.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03054348
PUBCHEM-ZINC03711651