MMsINC Database Search


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MMsINC code: MMs02039684

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S(CCNC(=O)COc1ccccc1)c1[nH]c(cn1)-c1ccccc1

InChI:

InChI=1/C19H19N3O2S/c23-18(14-24-16-9-5-2-6-10-16)20-11-12-25-19-21-13-17(22-19)15-7-3-1-4-8-15/h1-10,13H,11-12,14H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6995 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -6.02471	SlogP: 3.364	Reactive groups: 0

Topological Properties
Globularity: 0.00266869	Sterimol/B1: 2.37563	Sterimol/B2: 2.37653	Sterimol/B3: 3.90388
Sterimol/B4: 4.67559	Sterimol/L: 23.6214

Surface and Volume Properties
Accessible surface: 662.07	Positive charged surface: 396.891	Negative charged surface: 265.179	Volume: 342.125
Hydrophobic surface: 520.552	Hydrophilic surface: 141.518

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.