MMsINC Database Search


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MMsINC code: MMs02168607

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(=O)(=O)(NCCNc1cc(nc2c1cccc2)-c1ccccc1)C

InChI:

InChI=1/C18H19N3O2S/c1-24(22,23)20-12-11-19-18-13-17(14-7-3-2-4-8-14)21-16-10-6-5-9-15(16)18/h2-10,13,20H,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4814 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -3.97352	SlogP: 2.8629	Reactive groups: 0

Topological Properties
Globularity: 0.018594	Sterimol/B1: 2.44438	Sterimol/B2: 4.35425	Sterimol/B3: 5.61823
Sterimol/B4: 7.61582	Sterimol/L: 16.9231

Surface and Volume Properties
Accessible surface: 607.121	Positive charged surface: 328.388	Negative charged surface: 268.041	Volume: 320
Hydrophobic surface: 482.09	Hydrophilic surface: 125.031

Pharmacophoric Properties
Hydrogen bond donors: 2	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.