MMsINC Database Search


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MMsINC code: MMs01178148

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

S(CC(=O)N(CC1CCCCC1)Cc1occc1)c1ccncc1

InChI:

InChI=1/C19H24N2O2S/c22-19(15-24-18-8-10-20-11-9-18)21(14-17-7-4-12-23-17)13-16-5-2-1-3-6-16/h4,7-12,16H,1-3,5-6,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.241 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -4.90856	SlogP: 4.6422	Reactive groups: 0

Topological Properties
Globularity: 0.0921558	Sterimol/B1: 2.9565	Sterimol/B2: 3.48944	Sterimol/B3: 4.41575
Sterimol/B4: 8.69348	Sterimol/L: 16.4022

Surface and Volume Properties
Accessible surface: 603.955	Positive charged surface: 391.391	Negative charged surface: 212.564	Volume: 339.875
Hydrophobic surface: 516.587	Hydrophilic surface: 87.368

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.