MMsINC Database Search


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MMsINC code: MMs03444673

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S(=O)(=O)(NCCc1ccc(OC)cc1)c1c(cc(cc1C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7288 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -3.89747	SlogP: 3.14143	Reactive groups: 0

Topological Properties
Globularity: 0.125415	Sterimol/B1: 2.03034	Sterimol/B2: 3.73778	Sterimol/B3: 4.98382
Sterimol/B4: 8.25568	Sterimol/L: 15.562

Surface and Volume Properties
Accessible surface: 597.077	Positive charged surface: 374.522	Negative charged surface: 222.555	Volume: 321.125
Hydrophobic surface: 522.2	Hydrophilic surface: 74.877

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.