MMsINC Database Search


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MMsINC code: MMs00899126

Type: Neutral
Formula: C₁₉H₂₃NO₃S

SMILES:

S(=O)(=O)(Cc1ccc(cc1)C)CCC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H23NO3S/c1-15-8-10-17(11-9-15)14-24(22,23)13-12-19(21)20-16(2)18-6-4-3-5-7-18/h3-11,16H,12-14H2,1-2H3,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.672 kcal/mol

Physical Properties
Molecular Weight: 345.463 g/mol	logS: -4.09313	SlogP: 3.53922	Reactive groups: 0

Topological Properties
Globularity: 0.0389078	Sterimol/B1: 2.91508	Sterimol/B2: 3.04672	Sterimol/B3: 4.04032
Sterimol/B4: 5.35208	Sterimol/L: 20.7044

Surface and Volume Properties
Accessible surface: 642.37	Positive charged surface: 373.886	Negative charged surface: 268.484	Volume: 338.375
Hydrophobic surface: 537.22	Hydrophilic surface: 105.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.