MMsINC Database Search


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MMsINC code: MMs01015882

Type: Neutral
Formula: C₂₂H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CCCC)c1ccc(cc1)C

InChI:

InChI=1/C22H26N2O4S/c1-4-5-12-24(29(26,27)20-9-6-16(2)7-10-20)15-18-13-17-14-19(28-3)8-11-21(17)23-22(18)25/h6-11,13-14H,4-5,12,15H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8487 kcal/mol

Physical Properties
Molecular Weight: 414.526 g/mol	logS: -5.50118	SlogP: 3.83012	Reactive groups: 0

Topological Properties
Globularity: 0.0417256	Sterimol/B1: 2.48116	Sterimol/B2: 3.03744	Sterimol/B3: 4.53934
Sterimol/B4: 9.21511	Sterimol/L: 18.9477

Surface and Volume Properties
Accessible surface: 679.626	Positive charged surface: 441.502	Negative charged surface: 238.124	Volume: 392.625
Hydrophobic surface: 542.379	Hydrophilic surface: 137.247

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.