MMsINC Database Search


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MMsINC code: MMs02589657

Type: Neutral
Formula: C₂₁H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(C(=O)c1cccnc1)c1ccc(OC)cc1)c1ccc(OCC)cc1

InChI:

InChI=1/C21H20N2O5S/c1-3-28-19-10-12-20(13-11-19)29(25,26)23(17-6-8-18(27-2)9-7-17)21(24)16-5-4-14-22-15-16/h4-15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=269.156 kcal/mol

Physical Properties
Molecular Weight: 412.466 g/mol	logS: -4.46566	SlogP: 3.5246	Reactive groups: 0

Topological Properties
Globularity: 0.134121	Sterimol/B1: 3.13333	Sterimol/B2: 3.23229	Sterimol/B3: 5.50192
Sterimol/B4: 10.4138	Sterimol/L: 15.192

Surface and Volume Properties
Accessible surface: 630.735	Positive charged surface: 399.359	Negative charged surface: 231.377	Volume: 363.875
Hydrophobic surface: 503.798	Hydrophilic surface: 126.937

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.