MMsINC Database Search


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MMsINC code: MMs02039637

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S(CCNC(=O)c1ccc(OC)cc1)c1[nH]c(cn1)-c1ccccc1

InChI:

InChI=1/C19H19N3O2S/c1-24-16-9-7-15(8-10-16)18(23)20-11-12-25-19-21-13-17(22-19)14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9869 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -5.99827	SlogP: 3.6074	Reactive groups: 0

Topological Properties
Globularity: 0.00311507	Sterimol/B1: 1.97176	Sterimol/B2: 2.37457	Sterimol/B3: 2.37833
Sterimol/B4: 7.51705	Sterimol/L: 21.9521

Surface and Volume Properties
Accessible surface: 649.248	Positive charged surface: 407.799	Negative charged surface: 241.449	Volume: 337.75
Hydrophobic surface: 515.728	Hydrophilic surface: 133.52

Pharmacophoric Properties
Hydrogen bond donors: 3	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.