MMsINC Database Search


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MMsINC code: MMs01402573

Type: Neutral
Formula: C₂₃H₁₆N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)c2c3c([nH]c2-c2ccccc2)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C23H16N2O4S/c26-19(14-25-23(27)17-11-5-7-13-20(17)30(25,28)29)21-16-10-4-6-12-18(16)24-22(21)15-8-2-1-3-9-15/h1-13,24H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.279 kcal/mol

Physical Properties
Molecular Weight: 416.457 g/mol	logS: -6.6108	SlogP: 3.8623	Reactive groups: 0

Topological Properties
Globularity: 0.0775273	Sterimol/B1: 2.53093	Sterimol/B2: 3.96506	Sterimol/B3: 4.09842
Sterimol/B4: 11.2352	Sterimol/L: 16.5703

Surface and Volume Properties
Accessible surface: 645.622	Positive charged surface: 302.25	Negative charged surface: 337.678	Volume: 365.875
Hydrophobic surface: 514.053	Hydrophilic surface: 131.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.