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PUBCHEM-ZINC03608026

 MMsINC code: MMs03020783
Type: Neutral
Formula: C22H28N2O2S
SMILES:   S1c2c(cc(OC)cc2)C(N2CCN(CC2)CCCO)Cc2c1cccc2
InChI:   InChI=1/C22H28N2O2S/c1-26-18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)27-22)24-12-10-23(11-13-24)9-4-14-25/h2-3,5-8,16,20,25H,4,9-15H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.544 g/mol  logS: -4.3818  SlogP: 3.53907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714756  Sterimol/B1: 2.32387  Sterimol/B2: 2.54303  Sterimol/B3: 4.95998
  Sterimol/B4: 12.0268  Sterimol/L: 17.1434 
 
 Surface and Volume Properties
  Accessible surface: 653.185  Positive charged surface: 477.147  Negative charged surface: 176.037  Volume: 380.875
  Hydrophobic surface: 559.215  Hydrophilic surface: 93.97
 
 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


MMs03020784
PUBCHEM-ZINC03608026