MMsINC Database Search


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MMsINC code: MMs00976362

Type: Neutral
Formula: C₂₂H₂₆N₂O₄S

SMILES:

S(=O)(=O)(CCC(=O)Nc1c(cccc1C)CC)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C22H26N2O4S/c1-4-17-7-5-6-15(2)22(17)23-21(26)11-13-29(27,28)19-8-9-20-18(14-19)10-12-24(20)16(3)25/h5-9,14H,4,10-13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7178 kcal/mol

Physical Properties
Molecular Weight: 414.526 g/mol	logS: -4.52741	SlogP: 3.26886	Reactive groups: 0

Topological Properties
Globularity: 0.0748273	Sterimol/B1: 2.49425	Sterimol/B2: 3.71257	Sterimol/B3: 5.65979
Sterimol/B4: 7.95629	Sterimol/L: 19.4697

Surface and Volume Properties
Accessible surface: 694.779	Positive charged surface: 418.263	Negative charged surface: 276.516	Volume: 391.25
Hydrophobic surface: 554.83	Hydrophilic surface: 139.949

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.