MMsINC Database Search


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MMsINC code: MMs01466019

Type: Neutral
Formula: C₂₃H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(OC)cc1)c1cc(ccc1)C(OCC(=O)N)=O

InChI:

InChI=1/C23H22N2O6S/c1-30-20-12-10-19(11-13-20)25(15-17-6-3-2-4-7-17)32(28,29)21-9-5-8-18(14-21)23(27)31-16-22(24)26/h2-14H,15-16H2,1H3,(H2,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1362 kcal/mol

Physical Properties
Molecular Weight: 454.503 g/mol	logS: -5.60087	SlogP: 2.9992	Reactive groups: 0

Topological Properties
Globularity: 0.0551217	Sterimol/B1: 2.52825	Sterimol/B2: 3.69263	Sterimol/B3: 4.29786
Sterimol/B4: 11.3991	Sterimol/L: 20.0827

Surface and Volume Properties
Accessible surface: 721.545	Positive charged surface: 442.205	Negative charged surface: 279.341	Volume: 409.25
Hydrophobic surface: 515.466	Hydrophilic surface: 206.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.