MMsINC Database Search


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MMsINC code: MMs03612829

Type: Neutral
Formula: C₂₀H₂₃NO₂S

SMILES:

S(C)c1ccc(cc1)C(N1CCCC1C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C20H23NO2S/c1-14-5-7-15(8-6-14)19(16-9-11-17(24-2)12-10-16)21-13-3-4-18(21)20(22)23/h5-12,18-19H,3-4,13H2,1-2H3,(H,22,23)/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.713 kcal/mol

Physical Properties
Molecular Weight: 341.475 g/mol	logS: -5.06777	SlogP: 4.45082	Reactive groups: 0

Topological Properties
Globularity: 0.19018	Sterimol/B1: 2.16941	Sterimol/B2: 3.22499	Sterimol/B3: 5.04926
Sterimol/B4: 10.0579	Sterimol/L: 14.681

Surface and Volume Properties
Accessible surface: 577.347	Positive charged surface: 362.55	Negative charged surface: 214.797	Volume: 335.375
Hydrophobic surface: 478.383	Hydrophilic surface: 98.964

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.