MMsINC Database Search


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MMsINC code: MMs02798563

Type: Neutral
Formula: C₁₉H₂₃NO₂S

SMILES:

s1cc(cc1)C(N1CCCCC1C(O)=O)c1ccc(cc1)CC

InChI:

InChI=1/C19H23NO2S/c1-2-14-6-8-15(9-7-14)18(16-10-12-23-13-16)20-11-4-3-5-17(20)19(21)22/h6-10,12-13,17-18H,2-5,11H2,1H3,(H,21,22)/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.847 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -4.41711	SlogP: 4.43447	Reactive groups: 0

Topological Properties
Globularity: 0.159479	Sterimol/B1: 3.10357	Sterimol/B2: 4.80277	Sterimol/B3: 5.12821
Sterimol/B4: 6.17449	Sterimol/L: 14.2483

Surface and Volume Properties
Accessible surface: 549.831	Positive charged surface: 345.534	Negative charged surface: 204.298	Volume: 322.75
Hydrophobic surface: 466.47	Hydrophilic surface: 83.361

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.