MMsINC Database Search


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MMsINC code: MMs01233600

Type: Neutral
Formula: C₁₉H₁₅N₃O₂S

SMILES:

S1C=Cn2cc(nc12)-c1ccc(NC(=O)c2cc(OC)ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.697 kcal/mol

Physical Properties
Molecular Weight: 349.414 g/mol	logS: -5.51425	SlogP: 4.3449	Reactive groups: 0

Topological Properties
Globularity: 0.00759411	Sterimol/B1: 2.38382	Sterimol/B2: 2.45074	Sterimol/B3: 2.95704
Sterimol/B4: 5.84166	Sterimol/L: 21.215

Surface and Volume Properties
Accessible surface: 605.549	Positive charged surface: 326.489	Negative charged surface: 279.06	Volume: 321
Hydrophobic surface: 512.966	Hydrophilic surface: 92.583

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.