MMsINC Database Search


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MMsINC code: MMs01027245

Type: Neutral
Formula: C₂₄H₂₂N₂O₃S

SMILES:

S(c1c2c([nH]c1C(=O)NCc1cc(OC)ccc1)cc(OC)cc2)c1ccccc1

InChI:

InChI=1/C24H22N2O3S/c1-28-17-8-6-7-16(13-17)15-25-24(27)22-23(30-19-9-4-3-5-10-19)20-12-11-18(29-2)14-21(20)26-22/h3-14,26H,15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0786 kcal/mol

Physical Properties
Molecular Weight: 418.517 g/mol	logS: -6.68775	SlogP: 5.5327	Reactive groups: 0

Topological Properties
Globularity: 0.0679094	Sterimol/B1: 3.85679	Sterimol/B2: 4.68446	Sterimol/B3: 5.27913
Sterimol/B4: 9.13436	Sterimol/L: 17.6895

Surface and Volume Properties
Accessible surface: 719.778	Positive charged surface: 456.384	Negative charged surface: 260.524	Volume: 398.25
Hydrophobic surface: 642.32	Hydrophilic surface: 77.458

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.