MMsINC Database Search


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MMsINC code: MMs00986723

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C19H19N3O3S/c1-14-6-3-9-16(12-14)21-18(23)13-22(2)26(24,25)17-10-4-7-15-8-5-11-20-19(15)17/h3-12H,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.686 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -4.35733	SlogP: 2.80242	Reactive groups: 0

Topological Properties
Globularity: 0.147874	Sterimol/B1: 3.53153	Sterimol/B2: 4.97327	Sterimol/B3: 5.22555
Sterimol/B4: 5.81578	Sterimol/L: 14.46

Surface and Volume Properties
Accessible surface: 542.249	Positive charged surface: 342.511	Negative charged surface: 195.908	Volume: 334.125
Hydrophobic surface: 453.702	Hydrophilic surface: 88.547

Pharmacophoric Properties
Hydrogen bond donors: 1	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.