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MMsINC code: MMs02305902

Type: Neutral
Formula: C₂₂H₁₇NO₆S₂

SMILES:

S(O)(=O)(=O)c1c2c(cc(S(O)(=O)=O)cc2N(c2ccccc2)c2ccccc2)ccc1

InChI:

InChI=1/C22H17NO6S2/c24-30(25,26)19-14-16-8-7-13-21(31(27,28)29)22(16)20(15-19)23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-15H,(H,24,25,26)(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=316.192 kcal/mol

Physical Properties
Molecular Weight: 455.511 g/mol	logS: -6.93803	SlogP: 3.6716	Reactive groups: 0

Topological Properties
Globularity: 0.435139	Sterimol/B1: 2.2999	Sterimol/B2: 3.03061	Sterimol/B3: 6.26326
Sterimol/B4: 8.61999	Sterimol/L: 13.0854

Surface and Volume Properties
Accessible surface: 606.696	Positive charged surface: 299.649	Negative charged surface: 302.997	Volume: 363.5
Hydrophobic surface: 433.303	Hydrophilic surface: 173.393

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs02305903
NCID-ZINC01669821