MMsINC Database Search


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MMsINC code: MMs02045648

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

s1c(nc(C)c1CCNC(=O)c1ccccc1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H22N2O3S/c1-14-19(11-12-22-20(24)15-7-5-4-6-8-15)27-21(23-14)16-9-10-17(25-2)18(13-16)26-3/h4-10,13H,11-12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.264 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.48274	SlogP: 4.10819	Reactive groups: 0

Topological Properties
Globularity: 0.03252	Sterimol/B1: 2.09525	Sterimol/B2: 3.09647	Sterimol/B3: 4.49119
Sterimol/B4: 7.55137	Sterimol/L: 21.9586

Surface and Volume Properties
Accessible surface: 685.695	Positive charged surface: 454.564	Negative charged surface: 231.131	Volume: 366.875
Hydrophobic surface: 610.011	Hydrophilic surface: 75.684

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: no related molecules available.