MMsINC Database Search


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MMsINC code: MMs03070557

Type: Neutral
Formula: C₁₉H₂₃NO₂S

SMILES:

s1cc(cc1)C(N1CCCCC1C(O)=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C19H23NO2S/c1-13-9-14(2)11-16(10-13)18(15-6-8-23-12-15)20-7-4-3-5-17(20)19(21)22/h6,8-12,17-18H,3-5,7H2,1-2H3,(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)=105.062 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -4.37581	SlogP: 4.48894	Reactive groups: 0

Topological Properties
Globularity: 0.316859	Sterimol/B1: 2.2291	Sterimol/B2: 4.87678	Sterimol/B3: 6.98609
Sterimol/B4: 7.30175	Sterimol/L: 12.1995

Surface and Volume Properties
Accessible surface: 556.568	Positive charged surface: 348.135	Negative charged surface: 208.433	Volume: 323.375
Hydrophobic surface: 498.202	Hydrophilic surface: 58.366

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.