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IBS-ZINC05093508

 MMsINC code: MMs01922221
Type: Neutral
Formula: C20H23N3O2S
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC23CCN(CC3)C)c(OC)ccc1
InChI:   InChI=1/C20H23N3O2S/c1-22-10-8-20(9-11-22)23-16(13-15(21-23)18-7-4-12-26-18)14-5-3-6-17(24-2)19(14)25-20/h3-7,12,16H,8-11,13H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=96.6469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -3.91859  SlogP: 3.8176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149345  Sterimol/B1: 2.1712  Sterimol/B2: 3.06194  Sterimol/B3: 4.32699
  Sterimol/B4: 10.4407  Sterimol/L: 15.1186 
 
 Surface and Volume Properties
  Accessible surface: 610.673  Positive charged surface: 427.957  Negative charged surface: 182.716  Volume: 351
  Hydrophobic surface: 587.954  Hydrophilic surface: 22.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01922222
IBS-ZINC05093508