MMsINC Database Search


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MMsINC code: MMs02573936

Type: Neutral
Formula: C₂₀H₁₅N₃O₃S

SMILES:

s1cc(c2c1ncnc2Nc1ccc(cc1)C(O)=O)-c1ccc(OC)cc1

InChI:

InChI=1/C20H15N3O3S/c1-26-15-8-4-12(5-9-15)16-10-27-19-17(16)18(21-11-22-19)23-14-6-2-13(3-7-14)20(24)25/h2-11H,1H3,(H,24,25)(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.088 kcal/mol

Physical Properties
Molecular Weight: 377.424 g/mol	logS: -6.93041	SlogP: 4.8087	Reactive groups: 0

Topological Properties
Globularity: 0.0711696	Sterimol/B1: 2.52167	Sterimol/B2: 2.84362	Sterimol/B3: 4.2342
Sterimol/B4: 11.0673	Sterimol/L: 14.5909

Surface and Volume Properties
Accessible surface: 589.7	Positive charged surface: 340.51	Negative charged surface: 244.502	Volume: 337.125
Hydrophobic surface: 416.688	Hydrophilic surface: 173.012

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02573937
OTAVA-ZINC01965562