MMsINC Database Search


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MMsINC code: MMs01870064

Type: Neutral
Formula: C₁₉H₁₅N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C)c1ncnc2c1oc1c2cccc1

InChI:

InChI=1/C19H15N3O2S/c1-12-6-8-13(9-7-12)22-16(23)10-25-19-18-17(20-11-21-19)14-4-2-3-5-15(14)24-18/h2-9,11H,10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6106 kcal/mol

Physical Properties
Molecular Weight: 349.414 g/mol	logS: -7.35156	SlogP: 4.41522	Reactive groups: 0

Topological Properties
Globularity: 0.00822888	Sterimol/B1: 2.67459	Sterimol/B2: 2.68808	Sterimol/B3: 3.41816
Sterimol/B4: 6.64934	Sterimol/L: 20.711

Surface and Volume Properties
Accessible surface: 613.474	Positive charged surface: 368.472	Negative charged surface: 239.133	Volume: 320.375
Hydrophobic surface: 462.364	Hydrophilic surface: 151.11

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.