MMsINC Database Search


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MMsINC code: MMs01158831

Type: Neutral
Formula: C₁₉H₂₃NO₄S

SMILES:

S(Oc1ccc(cc1)CN(Cc1ccccc1)C(=O)CCC)(=O)(=O)C

InChI:

InChI=1/C19H23NO4S/c1-3-7-19(21)20(14-16-8-5-4-6-9-16)15-17-10-12-18(13-11-17)24-25(2,22)23/h4-6,8-13H,3,7,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2533 kcal/mol

Physical Properties
Molecular Weight: 361.462 g/mol	logS: -4.19074	SlogP: 3.8867	Reactive groups: 0

Topological Properties
Globularity: 0.0669456	Sterimol/B1: 2.42624	Sterimol/B2: 2.9545	Sterimol/B3: 4.06639
Sterimol/B4: 9.91972	Sterimol/L: 16.8024

Surface and Volume Properties
Accessible surface: 614.662	Positive charged surface: 345.219	Negative charged surface: 269.443	Volume: 344.25
Hydrophobic surface: 475.93	Hydrophilic surface: 138.732

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.