MMsINC Database Search


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MMsINC code: MMs01266388

Type: Neutral
Formula: C₂₀H₁₈N₄O₃S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1OC)c1ncccn1

InChI:

InChI=1/C20H18N4O3S/c1-27-17-6-3-2-5-16(17)24-19(26)14-7-9-15(10-8-14)23-18(25)13-28-20-21-11-4-12-22-20/h2-12H,13H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.39 kcal/mol

Physical Properties
Molecular Weight: 394.455 g/mol	logS: -5.92768	SlogP: 3.4683	Reactive groups: 0

Topological Properties
Globularity: 0.00577943	Sterimol/B1: 2.50743	Sterimol/B2: 2.71552	Sterimol/B3: 2.73253
Sterimol/B4: 7.46197	Sterimol/L: 22.8057

Surface and Volume Properties
Accessible surface: 679.307	Positive charged surface: 441.997	Negative charged surface: 237.31	Volume: 359.875
Hydrophobic surface: 531.666	Hydrophilic surface: 147.641

Pharmacophoric Properties
Hydrogen bond donors: 2	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.