MMsINC Database Search


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MMsINC code: MMs01466541

Type: Neutral
Formula: C₂₂H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C22H22N2O5S/c1-24(17-11-13-18(28-2)14-12-17)30(26,27)19-8-6-7-16(15-19)22(25)23-20-9-4-5-10-21(20)29-3/h4-15H,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.229 kcal/mol

Physical Properties
Molecular Weight: 426.493 g/mol	logS: -5.19305	SlogP: 3.7812	Reactive groups: 0

Topological Properties
Globularity: 0.0497967	Sterimol/B1: 2.1062	Sterimol/B2: 3.67005	Sterimol/B3: 4.30846
Sterimol/B4: 8.04329	Sterimol/L: 19.2352

Surface and Volume Properties
Accessible surface: 689.182	Positive charged surface: 437.031	Negative charged surface: 252.151	Volume: 389.375
Hydrophobic surface: 582.271	Hydrophilic surface: 106.911

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.