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MMsINC code: MMs00683569

Type: Neutral
Formula: C₂₄H₁₈N₂O₃S

SMILES:

S=C(Nc1cc(C)c(cc1)C1=Cc2c(OC1=O)cccc2)NC(=O)c1ccccc1

InChI:

InChI=1/C24H18N2O3S/c1-15-13-18(25-24(30)26-22(27)16-7-3-2-4-8-16)11-12-19(15)20-14-17-9-5-6-10-21(17)29-23(20)28/h2-14H,1H3,(H2,25,26,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.391 kcal/mol

Physical Properties
Molecular Weight: 414.485 g/mol	logS: -8.45589	SlogP: 4.58142	Reactive groups: 0

Topological Properties
Globularity: 0.0245881	Sterimol/B1: 2.37226	Sterimol/B2: 2.37904	Sterimol/B3: 4.61781
Sterimol/B4: 6.60716	Sterimol/L: 22.6785

Surface and Volume Properties
Accessible surface: 678.511	Positive charged surface: 358.499	Negative charged surface: 320.012	Volume: 384.75
Hydrophobic surface: 521.735	Hydrophilic surface: 156.776

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.