MMsINC Database Search


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MMsINC code: MMs00876998

Type: Neutral
Formula: C₂₂H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2c(oc(C(=O)N(Cc3ccccc3)C)c2C)cc1

InChI:

InChI=1/C22H26N2O4S/c1-5-24(6-2)29(26,27)18-12-13-20-19(14-18)16(3)21(28-20)22(25)23(4)15-17-10-8-7-9-11-17/h7-14H,5-6,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7808 kcal/mol

Physical Properties
Molecular Weight: 414.526 g/mol	logS: -5.51962	SlogP: 4.31032	Reactive groups: 0

Topological Properties
Globularity: 0.10355	Sterimol/B1: 2.58057	Sterimol/B2: 4.34913	Sterimol/B3: 5.21511
Sterimol/B4: 7.05799	Sterimol/L: 17.8416

Surface and Volume Properties
Accessible surface: 676.462	Positive charged surface: 428.238	Negative charged surface: 244.233	Volume: 393.125
Hydrophobic surface: 556.767	Hydrophilic surface: 119.695

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.