MMsINC Database Search


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MMsINC code: MMs02226672

Type: Neutral
Formula: C₁₈H₂₃NO₂S

SMILES:

S(CCCNC(C(O)c1ccc(O)cc1)C)c1ccccc1

InChI:

InChI=1/C18H23NO2S/c1-14(18(21)15-8-10-16(20)11-9-15)19-12-5-13-22-17-6-3-2-4-7-17/h2-4,6-11,14,18-21H,5,12-13H2,1H3/t14-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1941 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -3.90561	SlogP: 3.6816	Reactive groups: 0

Topological Properties
Globularity: 0.0810106	Sterimol/B1: 1.969	Sterimol/B2: 3.70603	Sterimol/B3: 3.78355
Sterimol/B4: 9.42363	Sterimol/L: 16.1243

Surface and Volume Properties
Accessible surface: 601.941	Positive charged surface: 366.799	Negative charged surface: 235.142	Volume: 321.875
Hydrophobic surface: 456.184	Hydrophilic surface: 145.757

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02226673
NCID-ZINC01565065