MMsINC Database Search


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MMsINC code: MMs02002426

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(CC(=O)NCc1cc2OCOc2cc1)c1nccn1-c1ccc(OC)cc1

InChI:

InChI=1/C20H19N3O4S/c1-25-16-5-3-15(4-6-16)23-9-8-21-20(23)28-12-19(24)22-11-14-2-7-17-18(10-14)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)=99.368 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -5.27606	SlogP: 3.2845	Reactive groups: 0

Topological Properties
Globularity: 0.0348908	Sterimol/B1: 2.1627	Sterimol/B2: 3.29682	Sterimol/B3: 4.3554
Sterimol/B4: 9.55252	Sterimol/L: 20.8083

Surface and Volume Properties
Accessible surface: 693.665	Positive charged surface: 470.696	Negative charged surface: 222.969	Volume: 360.625
Hydrophobic surface: 516.941	Hydrophilic surface: 176.724

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.