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MMsINC code: MMs01244785

Type: Neutral
Formula: C₂₄H₂₀N₂O₃S

SMILES:

S(C1=C(Nc2cc(O)ccc2)C(=O)N(Cc2ccccc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C24H20N2O3S/c1-16-10-12-20(13-11-16)30-22-21(25-18-8-5-9-19(27)14-18)23(28)26(24(22)29)15-17-6-3-2-4-7-17/h2-14,25,27H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7704 kcal/mol

Physical Properties
Molecular Weight: 416.501 g/mol	logS: -7.1166	SlogP: 4.95182	Reactive groups: 1

Topological Properties
Globularity: 0.128926	Sterimol/B1: 2.3763	Sterimol/B2: 3.01523	Sterimol/B3: 5.67713
Sterimol/B4: 11.5941	Sterimol/L: 16.4119

Surface and Volume Properties
Accessible surface: 688.355	Positive charged surface: 379.899	Negative charged surface: 308.457	Volume: 389.625
Hydrophobic surface: 537.658	Hydrophilic surface: 150.697

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.