MMsINC Database Search


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MMsINC code: MMs00142282

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S(Cc1ccc(cc1)C(=O)Nc1cc(OC)ccc1OC)c1ncccn1

InChI:

InChI=1/C20H19N3O3S/c1-25-16-8-9-18(26-2)17(12-16)23-19(24)15-6-4-14(5-7-15)13-27-20-21-10-3-11-22-20/h3-12H,13H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9224 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -5.74953	SlogP: 4.3048	Reactive groups: 0

Topological Properties
Globularity: 0.0164158	Sterimol/B1: 2.5194	Sterimol/B2: 3.34276	Sterimol/B3: 3.37161
Sterimol/B4: 8.52083	Sterimol/L: 21.3976

Surface and Volume Properties
Accessible surface: 667.88	Positive charged surface: 463.932	Negative charged surface: 203.948	Volume: 356.375
Hydrophobic surface: 549.876	Hydrophilic surface: 118.004

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.