MMsINC Database Search


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MMsINC code: MMs00093593

Type: Neutral
Formula: C₁₈H₁₉NO₄S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(OC)=O)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C18H19NO4S/c1-13-7-9-16(10-8-13)24(21,22)19-12-15-6-4-3-5-14(15)11-17(19)18(20)23-2/h3-10,17H,11-12H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7636 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -4.1323	SlogP: 2.54999	Reactive groups: 0

Topological Properties
Globularity: 0.269765	Sterimol/B1: 2.41916	Sterimol/B2: 3.42818	Sterimol/B3: 5.93237
Sterimol/B4: 10.4832	Sterimol/L: 12.8034

Surface and Volume Properties
Accessible surface: 550.749	Positive charged surface: 342.457	Negative charged surface: 208.292	Volume: 315.375
Hydrophobic surface: 482.577	Hydrophilic surface: 68.172

Pharmacophoric Properties
Hydrogen bond donors: 0	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.