MMsINC Database Search


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MMsINC code: MMs01611549

Type: Neutral
Formula: C₁₉H₂₁NO₂S

SMILES:

S1CCC(NC(=O)COc2cc(ccc2C)C)c2c1cccc2

InChI:

InChI=1/C19H21NO2S/c1-13-7-8-14(2)17(11-13)22-12-19(21)20-16-9-10-23-18-6-4-3-5-15(16)18/h3-8,11,16H,9-10,12H2,1-2H3,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0869 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -5.38213	SlogP: 4.13104	Reactive groups: 0

Topological Properties
Globularity: 0.0992163	Sterimol/B1: 2.23628	Sterimol/B2: 2.35329	Sterimol/B3: 5.61822
Sterimol/B4: 6.67491	Sterimol/L: 16.4721

Surface and Volume Properties
Accessible surface: 596.616	Positive charged surface: 363.846	Negative charged surface: 232.77	Volume: 321
Hydrophobic surface: 519.109	Hydrophilic surface: 77.507

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.