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IFLAB-ZINC05146776

 MMsINC code: MMs02072665
Type: Neutral
Formula: C20H26N4O2S
SMILES:   S1C=C(n2cc(nc12)-c1ccc(OC)cc1)CC(=O)NCCN(CC)CC
InChI:   InChI=1/C20H26N4O2S/c1-4-23(5-2)11-10-21-19(25)12-16-14-27-20-22-18(13-24(16)20)15-6-8-17(26-3)9-7-15/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.52 g/mol  logS: -4.44986  SlogP: 3.3109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551125  Sterimol/B1: 2.39991  Sterimol/B2: 3.07623  Sterimol/B3: 5.43881
  Sterimol/B4: 10.3794  Sterimol/L: 17.8089 
 
 Surface and Volume Properties
  Accessible surface: 710.844  Positive charged surface: 476.173  Negative charged surface: 234.672  Volume: 379
  Hydrophobic surface: 575.277  Hydrophilic surface: 135.567
 
 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


MMs02072666
IFLAB-ZINC05146776