MMsINC Database Search


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MMsINC code: MMs01382123

Type: Neutral
Formula: C₁₈H₁₄N₂O₃S

SMILES:

s1cc(nc1-c1ccc(OC)cc1)-c1cc2NC(=O)COc2cc1

InChI:

InChI=1/C18H14N2O3S/c1-22-13-5-2-11(3-6-13)18-20-15(10-24-18)12-4-7-16-14(8-12)19-17(21)9-23-16/h2-8,10H,9H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2116 kcal/mol

Physical Properties
Molecular Weight: 338.387 g/mol	logS: -5.78704	SlogP: 3.8166	Reactive groups: 0

Topological Properties
Globularity: 0.00653119	Sterimol/B1: 2.40307	Sterimol/B2: 2.90877	Sterimol/B3: 3.28202
Sterimol/B4: 7.84348	Sterimol/L: 17.5566

Surface and Volume Properties
Accessible surface: 577.254	Positive charged surface: 338.234	Negative charged surface: 239.02	Volume: 302.25
Hydrophobic surface: 466.973	Hydrophilic surface: 110.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.