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IFLAB-ZINC05146778

 MMsINC code: MMs02072669
Type: Neutral
Formula: C19H24N4O2S
SMILES:   S1C=C(n2cc(nc12)-c1ccc(OC)cc1)CC(=O)NCCCN(C)C
InChI:   InChI=1/C19H24N4O2S/c1-22(2)10-4-9-20-18(24)11-15-13-26-19-21-17(12-23(15)19)14-5-7-16(25-3)8-6-14/h5-8,12-13H,4,9-11H2,1-3H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.493 g/mol  logS: -3.99721  SlogP: 2.9208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306132  Sterimol/B1: 2.64708  Sterimol/B2: 3.75728  Sterimol/B3: 5.22278
  Sterimol/B4: 8.08714  Sterimol/L: 18.6735 
 
 Surface and Volume Properties
  Accessible surface: 683.812  Positive charged surface: 488.479  Negative charged surface: 195.333  Volume: 360.75
  Hydrophobic surface: 592.546  Hydrophilic surface: 91.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02072670
IFLAB-ZINC05146778