MMsINC Database Search


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MMsINC code: MMs00847816

Type: Neutral
Formula: C₁₉H₂₃NO₃S

SMILES:

S(Cc1ccc(cc1)C)CC(=O)NCc1ccc(OC)cc1OC

InChI:

InChI=1/C19H23NO3S/c1-14-4-6-15(7-5-14)12-24-13-19(21)20-11-16-8-9-17(22-2)10-18(16)23-3/h4-10H,11-13H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1441 kcal/mol

Physical Properties
Molecular Weight: 345.463 g/mol	logS: -4.86547	SlogP: 4.09462	Reactive groups: 0

Topological Properties
Globularity: 0.0259384	Sterimol/B1: 3.06933	Sterimol/B2: 3.74437	Sterimol/B3: 3.76147
Sterimol/B4: 5.72781	Sterimol/L: 22.0454

Surface and Volume Properties
Accessible surface: 664.254	Positive charged surface: 468.238	Negative charged surface: 196.016	Volume: 345.125
Hydrophobic surface: 569.775	Hydrophilic surface: 94.479

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.