MMsINC Database Search


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MMsINC code: MMs00213377

Type: Neutral
Formula: C₂₄H₂₈N₂O₃S

SMILES:

S(CC(=O)NCCc1cc(OC)c(OC)cc1)c1nc2cc(C)c(cc2cc1C)C

InChI:

InChI=1/C24H28N2O3S/c1-15-10-19-11-17(3)24(26-20(19)12-16(15)2)30-14-23(27)25-9-8-18-6-7-21(28-4)22(13-18)29-5/h6-7,10-13H,8-9,14H2,1-5H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.568 kcal/mol

Physical Properties
Molecular Weight: 424.565 g/mol	logS: -6.51709	SlogP: 4.62823	Reactive groups: 0

Topological Properties
Globularity: 0.0448823	Sterimol/B1: 3.75295	Sterimol/B2: 3.91061	Sterimol/B3: 5.62584
Sterimol/B4: 7.72848	Sterimol/L: 23.4257

Surface and Volume Properties
Accessible surface: 771.547	Positive charged surface: 534.107	Negative charged surface: 232.13	Volume: 418.125
Hydrophobic surface: 660.677	Hydrophilic surface: 110.87

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.