MMsINC Database Search


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MMsINC code: MMs00853364

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1cc2CCCN(c2cc1)C(=O)C

InChI:

InChI=1/C18H20N2O3S/c1-13-6-3-4-8-17(13)19-24(22,23)16-9-10-18-15(12-16)7-5-11-20(18)14(2)21/h3-4,6,8-10,12,19H,5,7,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6211 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.69629	SlogP: 3.09489	Reactive groups: 0

Topological Properties
Globularity: 0.197098	Sterimol/B1: 2.5859	Sterimol/B2: 3.05596	Sterimol/B3: 6.23278
Sterimol/B4: 6.71876	Sterimol/L: 13.5144

Surface and Volume Properties
Accessible surface: 554.843	Positive charged surface: 328.158	Negative charged surface: 226.686	Volume: 316.125
Hydrophobic surface: 448.479	Hydrophilic surface: 106.364

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.