MMsINC Database Search


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MMsINC code: MMs01696423

Type: Neutral
Formula: C₁₉H₂₁NO₃S

SMILES:

S(CCCNC(=O)COc1cc(ccc1)C(=O)C)c1ccccc1

InChI:

InChI=1/C19H21NO3S/c1-15(21)16-7-5-8-17(13-16)23-14-19(22)20-11-6-12-24-18-9-3-2-4-10-18/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0188 kcal/mol

Physical Properties
Molecular Weight: 343.447 g/mol	logS: -4.93761	SlogP: 3.5666	Reactive groups: 0

Topological Properties
Globularity: 0.00452542	Sterimol/B1: 2.37577	Sterimol/B2: 2.51225	Sterimol/B3: 3.45448
Sterimol/B4: 5.24286	Sterimol/L: 23.243

Surface and Volume Properties
Accessible surface: 662.675	Positive charged surface: 385.628	Negative charged surface: 277.047	Volume: 336.75
Hydrophobic surface: 523.698	Hydrophilic surface: 138.977

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.