MMsINC Database Search


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MMsINC code: MMs01870062

Type: Neutral
Formula: C₁₈H₁₃N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1)c1ncnc2c1oc1c2cccc1

InChI:

InChI=1/C18H13N3O2S/c22-15(21-12-6-2-1-3-7-12)10-24-18-17-16(19-11-20-18)13-8-4-5-9-14(13)23-17/h1-9,11H,10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8849 kcal/mol

Physical Properties
Molecular Weight: 335.387 g/mol	logS: -6.87764	SlogP: 4.1068	Reactive groups: 0

Topological Properties
Globularity: 0.00854901	Sterimol/B1: 2.67776	Sterimol/B2: 2.68687	Sterimol/B3: 3.47489
Sterimol/B4: 6.45844	Sterimol/L: 19.7216

Surface and Volume Properties
Accessible surface: 578.021	Positive charged surface: 338.096	Negative charged surface: 234.062	Volume: 304.5
Hydrophobic surface: 426.772	Hydrophilic surface: 151.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.