MMsINC Database Search


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MMsINC code: MMs02798731

Type: Neutral
Formula: C₁₈H₁₅N₃O₃S

SMILES:

s1cccc1C(=O)Nc1ncc(NC(=O)c2cc(OC)ccc2)cc1

InChI:

InChI=1/C18H15N3O3S/c1-24-14-5-2-4-12(10-14)17(22)20-13-7-8-16(19-11-13)21-18(23)15-6-3-9-25-15/h2-11H,1H3,(H,20,22)(H,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.727 kcal/mol

Physical Properties
Molecular Weight: 353.402 g/mol	logS: -4.23503	SlogP: 3.6563	Reactive groups: 0

Topological Properties
Globularity: 0.0117854	Sterimol/B1: 2.2044	Sterimol/B2: 2.79373	Sterimol/B3: 3.66414
Sterimol/B4: 5.20145	Sterimol/L: 21.403

Surface and Volume Properties
Accessible surface: 609.597	Positive charged surface: 354.246	Negative charged surface: 255.351	Volume: 318.875
Hydrophobic surface: 500.46	Hydrophilic surface: 109.137

Pharmacophoric Properties
Hydrogen bond donors: 2	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.