MMsINC Database Search


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MMsINC code: MMs00669263

Type: Neutral
Formula: C₂₄H₂₀N₂O₂S

SMILES:

S(CC(=O)Nc1oc(c(n1)-c1ccccc1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C24H20N2O2S/c1-17-12-14-20(15-13-17)29-16-21(27)25-24-26-22(18-8-4-2-5-9-18)23(28-24)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7232 kcal/mol

Physical Properties
Molecular Weight: 400.502 g/mol	logS: -9.08326	SlogP: 6.04782	Reactive groups: 0

Topological Properties
Globularity: 0.0158804	Sterimol/B1: 3.05037	Sterimol/B2: 3.33237	Sterimol/B3: 5.1342
Sterimol/B4: 6.64247	Sterimol/L: 20.9604

Surface and Volume Properties
Accessible surface: 701.198	Positive charged surface: 398.127	Negative charged surface: 303.071	Volume: 389.625
Hydrophobic surface: 584.719	Hydrophilic surface: 116.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.