MMsINC Database Search


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MMsINC code: MMs00998059

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc2c(nc1)cccc2)c1ccc(cc1)CCCC

InChI:

InChI=1/C19H20N2O2S/c1-2-3-6-15-9-11-18(12-10-15)24(22,23)21-17-13-16-7-4-5-8-19(16)20-14-17/h4-5,7-14,21H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1951 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -5.65484	SlogP: 4.37817	Reactive groups: 0

Topological Properties
Globularity: 0.0804749	Sterimol/B1: 2.85306	Sterimol/B2: 4.28818	Sterimol/B3: 4.61418
Sterimol/B4: 7.12899	Sterimol/L: 16.3277

Surface and Volume Properties
Accessible surface: 600.123	Positive charged surface: 368.39	Negative charged surface: 228.483	Volume: 326
Hydrophobic surface: 472.26	Hydrophilic surface: 127.863

Pharmacophoric Properties
Hydrogen bond donors: 1	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.