MMsINC Database Search


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MMsINC code: MMs00218555

Type: Neutral
Formula: C₂₁H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1occc1)c1ccccc1OC)c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O5S/c1-16-9-11-18(12-10-16)29(25,26)23(19-7-3-4-8-20(19)27-2)15-21(24)22-14-17-6-5-13-28-17/h3-13H,14-15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8985 kcal/mol

Physical Properties
Molecular Weight: 414.482 g/mol	logS: -5.33864	SlogP: 3.37472	Reactive groups: 0

Topological Properties
Globularity: 0.0905349	Sterimol/B1: 2.39046	Sterimol/B2: 3.67525	Sterimol/B3: 5.1546
Sterimol/B4: 10.1052	Sterimol/L: 17.2816

Surface and Volume Properties
Accessible surface: 662.839	Positive charged surface: 384.14	Negative charged surface: 278.699	Volume: 380.625
Hydrophobic surface: 558.404	Hydrophilic surface: 104.435

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.