MMsINC Database Search


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MMsINC code: MMs02705044

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(Cc1ccccc1)C(C(=O)NCc1ccccc1OC)C

InChI:

InChI=1/C18H21NO2S/c1-14(22-13-15-8-4-3-5-9-15)18(20)19-12-16-10-6-7-11-17(16)21-2/h3-11,14H,12-13H2,1-2H3,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3747 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.66838	SlogP: 4.1661	Reactive groups: 0

Topological Properties
Globularity: 0.0364276	Sterimol/B1: 2.16456	Sterimol/B2: 2.28771	Sterimol/B3: 4.49565
Sterimol/B4: 7.63491	Sterimol/L: 18.6679

Surface and Volume Properties
Accessible surface: 612.645	Positive charged surface: 385.846	Negative charged surface: 226.8	Volume: 315.875
Hydrophobic surface: 520.573	Hydrophilic surface: 92.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.