MMsINC Database Search


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MMsINC code: MMs02000721

Type: Neutral
Formula: C₂₃H₂₆N₂O₄S

SMILES:

S(=O)(=O)(c1cnc2c(cc(OCC)cc2)c1N1CCOCC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C23H26N2O4S/c1-4-29-18-6-8-21-20(14-18)23(25-9-11-28-12-10-25)22(15-24-21)30(26,27)19-7-5-16(2)17(3)13-19/h5-8,13-15H,4,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.52 kcal/mol

Physical Properties
Molecular Weight: 426.537 g/mol	logS: -5.48229	SlogP: 3.91974	Reactive groups: 0

Topological Properties
Globularity: 0.176805	Sterimol/B1: 2.63529	Sterimol/B2: 4.05489	Sterimol/B3: 6.48208
Sterimol/B4: 6.82601	Sterimol/L: 17.0316

Surface and Volume Properties
Accessible surface: 649.731	Positive charged surface: 428.258	Negative charged surface: 217.837	Volume: 393.75
Hydrophobic surface: 526.94	Hydrophilic surface: 122.791

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.