MMsINC Database Search


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MMsINC code: MMs01065359

Type: Neutral
Formula: C₂₀H₁₇N₃O₃S

SMILES:

S(C)c1nc(-c2ccccc2)c(cn1)C(=O)Nc1cc2OCCOc2cc1

InChI:

InChI=1/C20H17N3O3S/c1-27-20-21-12-15(18(23-20)13-5-3-2-4-6-13)19(24)22-14-7-8-16-17(11-14)26-10-9-25-16/h2-8,11-12H,9-10H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.977 kcal/mol

Physical Properties
Molecular Weight: 379.44 g/mol	logS: -6.52565	SlogP: 3.889	Reactive groups: 0

Topological Properties
Globularity: 0.0457384	Sterimol/B1: 1.97061	Sterimol/B2: 3.29225	Sterimol/B3: 3.50995
Sterimol/B4: 10.7073	Sterimol/L: 17.623

Surface and Volume Properties
Accessible surface: 632.615	Positive charged surface: 404.764	Negative charged surface: 225.817	Volume: 343.625
Hydrophobic surface: 524.561	Hydrophilic surface: 108.054

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.