MMsINC Database Search


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MMsINC code: MMs01310043

Type: Neutral
Formula: C₂₂H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C22H20N2O5S/c1-24(17-10-4-3-5-11-17)30(27,28)18-12-8-9-16(15-18)21(25)23-20-14-7-6-13-19(20)22(26)29-2/h3-15H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.482 kcal/mol

Physical Properties
Molecular Weight: 424.477 g/mol	logS: -5.47402	SlogP: 3.5506	Reactive groups: 0

Topological Properties
Globularity: 0.0437807	Sterimol/B1: 3.30448	Sterimol/B2: 4.10709	Sterimol/B3: 4.26987
Sterimol/B4: 7.43204	Sterimol/L: 18.4023

Surface and Volume Properties
Accessible surface: 671.637	Positive charged surface: 396.115	Negative charged surface: 275.522	Volume: 382.5
Hydrophobic surface: 557.173	Hydrophilic surface: 114.464

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.