MMsINC Database Search


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MMsINC code: MMs02143405

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N(CCc1ncccc1)C)c1cc2CCOc2cc1

InChI:

InChI=1/C16H18N2O3S/c1-18(10-7-14-4-2-3-9-17-14)22(19,20)15-5-6-16-13(12-15)8-11-21-16/h2-6,9,12H,7-8,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5368 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -2.25684	SlogP: 1.87964	Reactive groups: 0

Topological Properties
Globularity: 0.0487562	Sterimol/B1: 2.24576	Sterimol/B2: 2.58994	Sterimol/B3: 4.69073
Sterimol/B4: 7.28288	Sterimol/L: 16.8836

Surface and Volume Properties
Accessible surface: 557.146	Positive charged surface: 373.135	Negative charged surface: 184.011	Volume: 293.875
Hydrophobic surface: 486.255	Hydrophilic surface: 70.891

Pharmacophoric Properties
Hydrogen bond donors: 0	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.