MMsINC Database Search


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MMsINC code: MMs00456298

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(CCC(NC(=O)c1ccccc1OC)c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C19H21N3O2S/c1-24-17-10-6-3-7-13(17)19(23)22-16(11-12-25-2)18-20-14-8-4-5-9-15(14)21-18/h3-10,16H,11-12H2,1-2H3,(H,20,21)(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1354 kcal/mol

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

Topological Properties
Globularity: 0.0626228	Sterimol/B1: 2.15409	Sterimol/B2: 5.12157	Sterimol/B3: 5.19692
Sterimol/B4: 7.46964	Sterimol/L: 16.7899

Surface and Volume Properties
Accessible surface: 635.801	Positive charged surface: 397.038	Negative charged surface: 238.763	Volume: 338.875
Hydrophobic surface: 544.328	Hydrophilic surface: 91.473

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.