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PUBCHEM-ZINC03703060

 MMsINC code: MMs03049830
Type: Neutral
Formula: C21H30N2O2S
SMILES:   s1ccc(C)c1C1NCCc2c1cc(OCCN(CC)CC)c(OC)c2
InChI:   InChI=1/C21H30N2O2S/c1-5-23(6-2)10-11-25-19-14-17-16(13-18(19)24-4)7-9-22-20(17)21-15(3)8-12-26-21/h8,12-14,20,22H,5-7,9-11H2,1-4H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.549 g/mol  logS: -3.69736  SlogP: 4.11629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106717  Sterimol/B1: 2.77425  Sterimol/B2: 4.29888  Sterimol/B3: 5.63569
  Sterimol/B4: 9.05797  Sterimol/L: 15.8348 
 
 Surface and Volume Properties
  Accessible surface: 665.079  Positive charged surface: 494.587  Negative charged surface: 170.493  Volume: 381.5
  Hydrophobic surface: 589.566  Hydrophilic surface: 75.513
 
 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


MMs03049831
PUBCHEM-ZINC03703060