MMsINC Database Search


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MMsINC code: MMs00877976

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N(CCCC)c1ccccc1)c1c2ncccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0323 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -4.75504	SlogP: 4.2302	Reactive groups: 0

Topological Properties
Globularity: 0.261928	Sterimol/B1: 3.61927	Sterimol/B2: 5.35658	Sterimol/B3: 5.44392
Sterimol/B4: 6.12597	Sterimol/L: 12.9334

Surface and Volume Properties
Accessible surface: 538.553	Positive charged surface: 310.031	Negative charged surface: 223.405	Volume: 322
Hydrophobic surface: 461.089	Hydrophilic surface: 77.464

Pharmacophoric Properties
Hydrogen bond donors: 0	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.