MMsINC Database Search


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MMsINC code: MMs03561744

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1c2c(cccc2)c(OCCC)cc1

InChI:

InChI=1/C19H20N2O3S/c1-2-13-24-18-7-8-19(17-6-4-3-5-16(17)18)25(22,23)21-14-15-9-11-20-12-10-15/h3-12,21H,2,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7912 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.18986	SlogP: 3.7685	Reactive groups: 0

Topological Properties
Globularity: 0.107217	Sterimol/B1: 2.33239	Sterimol/B2: 3.75327	Sterimol/B3: 5.86787
Sterimol/B4: 7.72636	Sterimol/L: 17.9561

Surface and Volume Properties
Accessible surface: 614.554	Positive charged surface: 390.347	Negative charged surface: 217.201	Volume: 334
Hydrophobic surface: 495.322	Hydrophilic surface: 119.232

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.