MMsINC Database Search


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MMsINC code: MMs03776840

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)c2c3c(oc2)cccc3)c(OC)cc1

InChI:

InChI=1/C20H22N2O5S/c1-4-22(5-2)28(24,25)14-10-11-19(26-3)17(12-14)21-20(23)16-13-27-18-9-7-6-8-15(16)18/h6-13H,4-5H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.668 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -5.41856	SlogP: 3.7242	Reactive groups: 0

Topological Properties
Globularity: 0.0761425	Sterimol/B1: 2.1608	Sterimol/B2: 3.06128	Sterimol/B3: 6.13064
Sterimol/B4: 9.08854	Sterimol/L: 17.8571

Surface and Volume Properties
Accessible surface: 651.246	Positive charged surface: 389.874	Negative charged surface: 255.6	Volume: 368
Hydrophobic surface: 509.292	Hydrophilic surface: 141.954

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.