MMsINC Database Search


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MMsINC code: MMs02555047

Type: Neutral
Formula: C₁₇H₁₉NO₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C17H19NO3S/c1-21-16-8-4-14(5-9-16)15-6-10-17(11-7-15)22(19,20)18-12-2-3-13-18/h4-11H,2-3,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9962 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -4.32758	SlogP: 3.1467	Reactive groups: 0

Topological Properties
Globularity: 0.0723696	Sterimol/B1: 2.72	Sterimol/B2: 3.47935	Sterimol/B3: 4.79685
Sterimol/B4: 5.17105	Sterimol/L: 17.6947

Surface and Volume Properties
Accessible surface: 559.587	Positive charged surface: 344.054	Negative charged surface: 203.878	Volume: 298.125
Hydrophobic surface: 490.141	Hydrophilic surface: 69.446

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.