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MMsINC code: MMs02029494

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1)c1nccn1Cc1cc2OCOc2cc1

InChI:

InChI=1/C20H19N3O4S/c1-25-16-4-2-3-15(10-16)22-19(24)12-28-20-21-7-8-23(20)11-14-5-6-17-18(9-14)27-13-26-17/h2-10H,11-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5247 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -5.27606	SlogP: 3.6659	Reactive groups: 0

Topological Properties
Globularity: 0.0489865	Sterimol/B1: 2.5979	Sterimol/B2: 5.1061	Sterimol/B3: 5.48787
Sterimol/B4: 7.17802	Sterimol/L: 19.1546

Surface and Volume Properties
Accessible surface: 670.449	Positive charged surface: 466.611	Negative charged surface: 203.838	Volume: 361.5
Hydrophobic surface: 499.703	Hydrophilic surface: 170.746

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: 1

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Ions/Tautomers related molecules: no related molecules available.