MMsINC Database Search


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MMsINC code: MMs02935190

Type: Neutral
Formula: C₂₆H₁₉NO₄S

SMILES:

S(=O)(=O)(Nc1cc(-c2c3c(ccc2O)cccc3)c(O)cc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C26H19NO4S/c28-23-15-13-19(16-22(23)26-21-10-4-2-7-18(21)12-14-24(26)29)27-32(30,31)25-11-5-8-17-6-1-3-9-20(17)25/h1-16,27-29H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.204 kcal/mol

Physical Properties
Molecular Weight: 441.507 g/mol	logS: -8.50496	SlogP: 5.872	Reactive groups: 0

Topological Properties
Globularity: 0.258042	Sterimol/B1: 2.80234	Sterimol/B2: 3.25478	Sterimol/B3: 6.64401
Sterimol/B4: 8.2018	Sterimol/L: 13.2785

Surface and Volume Properties
Accessible surface: 638.862	Positive charged surface: 334.866	Negative charged surface: 289.157	Volume: 397.25
Hydrophobic surface: 486.707	Hydrophilic surface: 152.155

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.