MMsINC Database Search


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MMsINC code: MMs02050775

Type: Neutral
Formula: C₂₀H₁₈N₂O₅S

SMILES:

S(CC=1OC=C(OC(=O)COc2ccccc2C)C(=O)C=1)c1nc(ccn1)C

InChI:

InChI=1/C20H18N2O5S/c1-13-5-3-4-6-17(13)26-11-19(24)27-18-10-25-15(9-16(18)23)12-28-20-21-8-7-14(2)22-20/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7865 kcal/mol

Physical Properties
Molecular Weight: 398.439 g/mol	logS: -6.27685	SlogP: 3.13234	Reactive groups: 1

Topological Properties
Globularity: 0.0192511	Sterimol/B1: 2.13429	Sterimol/B2: 3.27878	Sterimol/B3: 4.25592
Sterimol/B4: 6.71514	Sterimol/L: 22.7103

Surface and Volume Properties
Accessible surface: 697.849	Positive charged surface: 404.15	Negative charged surface: 293.699	Volume: 357.75
Hydrophobic surface: 560.184	Hydrophilic surface: 137.665

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.