MMsINC Database Search


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MMsINC code: MMs00911515

Type: Neutral
Formula: C₂₆H₂₀N₂O₅S

SMILES:

S1(=O)(=O)N(CC(=O)N(Cc2ccccc2O)c2c3c(ccc2)cccc3)C(=O)c2c1ccc
c2

InChI:

InChI=1/C26H20N2O5S/c29-23-14-5-2-9-19(23)16-27(22-13-7-10-18-8-1-3-11-20(18)22)25(30)17-28-26(31)21-12-4-6-15-24(21)34(28,32)33/h1-15,29H,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.875 kcal/mol

Physical Properties
Molecular Weight: 472.521 g/mol	logS: -7.00074	SlogP: 4.1897	Reactive groups: 0

Topological Properties
Globularity: 0.180306	Sterimol/B1: 2.44246	Sterimol/B2: 5.00732	Sterimol/B3: 7.18649
Sterimol/B4: 7.28292	Sterimol/L: 16.2436

Surface and Volume Properties
Accessible surface: 681.946	Positive charged surface: 365.009	Negative charged surface: 313.053	Volume: 419.625
Hydrophobic surface: 537.978	Hydrophilic surface: 143.968

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.