MMsINC Database Search


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MMsINC code: MMs02936477

Type: Neutral
Formula: C₂₅H₂₀N₂O₃S

SMILES:

S=C(Nc1ccc(cc1)C1=Cc2c(OC1=O)cccc2)NC(=O)c1ccc(cc1C)C

InChI:

InChI=1/C25H20N2O3S/c1-15-7-12-20(16(2)13-15)23(28)27-25(31)26-19-10-8-17(9-11-19)21-14-18-5-3-4-6-22(18)30-24(21)29/h3-14H,1-2H3,(H2,26,27,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.577 kcal/mol

Physical Properties
Molecular Weight: 428.512 g/mol	logS: -8.92981	SlogP: 4.88984	Reactive groups: 0

Topological Properties
Globularity: 0.0260795	Sterimol/B1: 3.41281	Sterimol/B2: 3.90515	Sterimol/B3: 4.33286
Sterimol/B4: 5.34482	Sterimol/L: 23.7486

Surface and Volume Properties
Accessible surface: 713.257	Positive charged surface: 388.915	Negative charged surface: 324.342	Volume: 399.25
Hydrophobic surface: 560.023	Hydrophilic surface: 153.234

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.