MMsINC Database Search


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MMsINC code: MMs01059222

Type: Neutral
Formula: C₂₄H₂₄N₂O₃S

SMILES:

s1cccc1CNCc1c2c(n(Cc3ccc(OC)cc3)c1C(O)=O)cc(cc2)C

InChI:

InChI=1/C24H24N2O3S/c1-16-5-10-20-21(14-25-13-19-4-3-11-30-19)23(24(27)28)26(22(20)12-16)15-17-6-8-18(29-2)9-7-17/h3-12,25H,13-15H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1615 kcal/mol

Physical Properties
Molecular Weight: 420.533 g/mol	logS: -5.29838	SlogP: 5.85532	Reactive groups: 0

Topological Properties
Globularity: 0.0713159	Sterimol/B1: 2.34697	Sterimol/B2: 3.44944	Sterimol/B3: 4.32131
Sterimol/B4: 10.0734	Sterimol/L: 19.9173

Surface and Volume Properties
Accessible surface: 702.172	Positive charged surface: 426.114	Negative charged surface: 272.132	Volume: 402.75
Hydrophobic surface: 591.829	Hydrophilic surface: 110.343

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.