MMsINC Database Search


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MMsINC code: MMs00888882

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

S(=O)(=O)(NC1CCCCC1Nc1ccccc1C)c1ccccc1

InChI:

InChI=1/C19H24N2O2S/c1-15-9-5-6-12-17(15)20-18-13-7-8-14-19(18)21-24(22,23)16-10-3-2-4-11-16/h2-6,9-12,18-21H,7-8,13-14H2,1H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1685 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -3.93005	SlogP: 3.69662	Reactive groups: 0

Topological Properties
Globularity: 0.151058	Sterimol/B1: 2.27051	Sterimol/B2: 2.47679	Sterimol/B3: 6.59529
Sterimol/B4: 6.82416	Sterimol/L: 16.2251

Surface and Volume Properties
Accessible surface: 579.166	Positive charged surface: 328.263	Negative charged surface: 250.904	Volume: 332.125
Hydrophobic surface: 504.857	Hydrophilic surface: 74.309

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.