MMsINC Database Search


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MMsINC code: MMs01996374

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1cc(C)c(OCC)cc1C

InChI:

InChI=1/C18H23NO3S/c1-4-22-17-12-15(3)18(13-14(17)2)23(20,21)19-11-10-16-8-6-5-7-9-16/h5-9,12-13,19H,4,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9886 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -3.75076	SlogP: 3.22311	Reactive groups: 0

Topological Properties
Globularity: 0.163035	Sterimol/B1: 2.8672	Sterimol/B2: 2.93319	Sterimol/B3: 5.90315
Sterimol/B4: 8.00103	Sterimol/L: 16.1353

Surface and Volume Properties
Accessible surface: 611.36	Positive charged surface: 369.982	Negative charged surface: 241.379	Volume: 325.625
Hydrophobic surface: 514.799	Hydrophilic surface: 96.561

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.