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MMsINC code: MMs02029359

Type: Neutral
Formula: C₂₀H₁₉N₃O₅S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1nccn1-c1ccc(OC)cc1OC

InChI:

InChI=1/C20H19N3O5S/c1-25-14-4-5-15(17(10-14)26-2)23-8-7-21-20(23)29-11-19(24)22-13-3-6-16-18(9-13)28-12-27-16/h3-10H,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.004 kcal/mol

Physical Properties
Molecular Weight: 413.454 g/mol	logS: -5.3824	SlogP: 3.349	Reactive groups: 0

Topological Properties
Globularity: 0.0689411	Sterimol/B1: 2.43212	Sterimol/B2: 2.43639	Sterimol/B3: 6.39004
Sterimol/B4: 9.66343	Sterimol/L: 20.0202

Surface and Volume Properties
Accessible surface: 693.031	Positive charged surface: 505.316	Negative charged surface: 187.715	Volume: 369.5
Hydrophobic surface: 530.273	Hydrophilic surface: 162.758

Pharmacophoric Properties
Hydrogen bond donors: 1	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.