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PUBCHEM-ZINC00711265

 MMsINC code: MMs02732017
Type: Neutral
Formula: C19H27N3O3S
SMILES:   S(CC)c1nc2c(n1C)CCN(C2)CC(O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H27N3O3S/c1-5-26-19-20-14-11-22(9-8-15(14)21(19)2)12-16(23)13-6-7-17(24-3)18(10-13)25-4/h6-7,10,16,23H,5,8-9,11-12H2,1-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.509 g/mol  logS: -3.86074  SlogP: 3.36207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397753  Sterimol/B1: 2.50735  Sterimol/B2: 2.80915  Sterimol/B3: 4.74997
  Sterimol/B4: 7.07619  Sterimol/L: 20.2631 
 
 Surface and Volume Properties
  Accessible surface: 675.869  Positive charged surface: 543.894  Negative charged surface: 131.975  Volume: 367.125
  Hydrophobic surface: 540.475  Hydrophilic surface: 135.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02732018
PUBCHEM-ZINC00711265