MMsINC Database Search


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MMsINC code: MMs01248131

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(CCC(NC(=O)c1ccc(OC)cc1)c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C19H21N3O2S/c1-24-14-9-7-13(8-10-14)19(23)22-17(11-12-25-2)18-20-15-5-3-4-6-16(15)21-18/h3-10,17H,11-12H2,1-2H3,(H,20,21)(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6132 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -4.79446	SlogP: 3.8912	Reactive groups: 0

Topological Properties
Globularity: 0.0880913	Sterimol/B1: 2.15265	Sterimol/B2: 3.30414	Sterimol/B3: 4.40423
Sterimol/B4: 11.5181	Sterimol/L: 16.6667

Surface and Volume Properties
Accessible surface: 647.622	Positive charged surface: 400.098	Negative charged surface: 247.524	Volume: 341.625
Hydrophobic surface: 534.582	Hydrophilic surface: 113.04

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.