MMsINC Database Search


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MMsINC code: MMs02000714

Type: Neutral
Formula: C₂₂H₂₄N₂O₄S

SMILES:

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

InChI:

InChI=1/C22H24N2O4S/c1-15-4-6-18(12-16(15)2)29(25,26)21-14-23-20-7-5-17(27-3)13-19(20)22(21)24-8-10-28-11-9-24/h4-7,12-14H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=207.51 kcal/mol

Physical Properties
Molecular Weight: 412.51 g/mol	logS: -5.15508	SlogP: 3.52964	Reactive groups: 0

Topological Properties
Globularity: 0.18901	Sterimol/B1: 2.2996	Sterimol/B2: 4.67458	Sterimol/B3: 5.77682
Sterimol/B4: 6.97636	Sterimol/L: 15.8309

Surface and Volume Properties
Accessible surface: 610.797	Positive charged surface: 411.464	Negative charged surface: 196.175	Volume: 376.5
Hydrophobic surface: 507.381	Hydrophilic surface: 103.416

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.