MMsINC Database Search


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MMsINC code: MMs00515644

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

S(c1c2c(n(C)c1CC(=O)Nc1ccc(OC)cc1)cccc2)c1ccccc1

InChI:

InChI=1/C24H22N2O2S/c1-26-21-11-7-6-10-20(21)24(29-19-8-4-3-5-9-19)22(26)16-23(27)25-17-12-14-18(28-2)15-13-17/h3-15H,16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.576 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -6.64881	SlogP: 5.87847	Reactive groups: 0

Topological Properties
Globularity: 0.0981528	Sterimol/B1: 2.20454	Sterimol/B2: 3.93197	Sterimol/B3: 6.19813
Sterimol/B4: 9.16035	Sterimol/L: 18.05

Surface and Volume Properties
Accessible surface: 684.05	Positive charged surface: 426.497	Negative charged surface: 254.785	Volume: 392.625
Hydrophobic surface: 641.342	Hydrophilic surface: 42.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.