MMsINC Database Search


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MMsINC code: MMs02772713

Type: Neutral
Formula: C₂₄H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(NC(=O)c2c3c(ccc2)cccc3)cc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.45 kcal/mol

Physical Properties
Molecular Weight: 416.501 g/mol	logS: -7.36851	SlogP: 5.20132	Reactive groups: 0

Topological Properties
Globularity: 0.086101	Sterimol/B1: 2.2891	Sterimol/B2: 2.37362	Sterimol/B3: 6.27705
Sterimol/B4: 8.29391	Sterimol/L: 17.2678

Surface and Volume Properties
Accessible surface: 674.863	Positive charged surface: 349.146	Negative charged surface: 314.646	Volume: 385.5
Hydrophobic surface: 567.988	Hydrophilic surface: 106.875

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.