MMsINC Database Search


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MMsINC code: MMs00379658

Type: Neutral
Formula: C₂₂H₂₄N₂O₃S

SMILES:

S(CC(=O)Nc1cc(OC)c(OC)cc1)c1nc2cc(ccc2cc1CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.406 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -6.55288	SlogP: 4.85359	Reactive groups: 0

Topological Properties
Globularity: 0.0293631	Sterimol/B1: 2.19534	Sterimol/B2: 2.54955	Sterimol/B3: 4.74944
Sterimol/B4: 9.83374	Sterimol/L: 19.9743

Surface and Volume Properties
Accessible surface: 708.71	Positive charged surface: 490.359	Negative charged surface: 212.383	Volume: 383.375
Hydrophobic surface: 587.339	Hydrophilic surface: 121.371

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.