MMsINC Database Search


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MMsINC code: MMs01589780

Type: Neutral
Formula: C₁₅H₂₁NO₃S

SMILES:

S(=O)(=O)(NCCC=1CCCCC=1)c1ccc(OC)cc1

InChI:

InChI=1/C15H21NO3S/c1-19-14-7-9-15(10-8-14)20(17,18)16-12-11-13-5-3-2-4-6-13/h5,7-10,16H,2-4,6,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.663 kcal/mol

Physical Properties
Molecular Weight: 295.403 g/mol	logS: -3.24059	SlogP: 2.864	Reactive groups: 0

Topological Properties
Globularity: 0.0880799	Sterimol/B1: 2.22379	Sterimol/B2: 3.72926	Sterimol/B3: 3.85007
Sterimol/B4: 8.62511	Sterimol/L: 14.4008

Surface and Volume Properties
Accessible surface: 549.792	Positive charged surface: 370.792	Negative charged surface: 179	Volume: 281.75
Hydrophobic surface: 444.437	Hydrophilic surface: 105.355

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.