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PUBCHEM-ZINC03723031

 MMsINC code: MMs03057085
Type: Neutral
Formula: C21H28N2O2S
SMILES:   S(C)c1ccc(cc1)C1NCCc2c1cc(OCCN(C)C)c(OC)c2
InChI:   InChI=1/C21H28N2O2S/c1-23(2)11-12-25-20-14-18-16(13-19(20)24-3)9-10-22-21(18)15-5-7-17(26-4)8-6-15/h5-8,13-14,21-22H,9-12H2,1-4H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.533 g/mol  logS: -4.0972  SlogP: 3.68807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177813  Sterimol/B1: 3.16253  Sterimol/B2: 5.02458  Sterimol/B3: 6.79333
  Sterimol/B4: 8.36353  Sterimol/L: 14.6906 
 
 Surface and Volume Properties
  Accessible surface: 662.979  Positive charged surface: 508.147  Negative charged surface: 154.833  Volume: 373.875
  Hydrophobic surface: 591.275  Hydrophilic surface: 71.704
 
 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


MMs03057086
PUBCHEM-ZINC03723031