MMsINC Database Search


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MMsINC code: MMs00213378

Type: Neutral
Formula: C₂₂H₂₄N₂O₃S

SMILES:

S(CC(=O)Nc1cc(OC)cc(OC)c1)c1nc2cc(C)c(cc2cc1C)C

InChI:

InChI=1/C22H24N2O3S/c1-13-6-16-7-15(3)22(24-20(16)8-14(13)2)28-12-21(25)23-17-9-18(26-4)11-19(10-17)27-5/h6-11H,12H2,1-5H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.307 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -6.51158	SlogP: 4.90806	Reactive groups: 0

Topological Properties
Globularity: 0.0146933	Sterimol/B1: 2.86967	Sterimol/B2: 3.15198	Sterimol/B3: 3.98587
Sterimol/B4: 7.17772	Sterimol/L: 20.1745

Surface and Volume Properties
Accessible surface: 703.27	Positive charged surface: 477.515	Negative charged surface: 220.163	Volume: 383.75
Hydrophobic surface: 594.835	Hydrophilic surface: 108.435

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.