MMsINC Database Search


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MMsINC code: MMs00830778

Type: Neutral
Formula: C₁₇H₁₉NO₅S

SMILES:

S(=O)(=O)(Nc1cc(C(O)=O)c(O)cc1)c1cc(ccc1CC)CC

InChI:

InChI=1/C17H19NO5S/c1-3-11-5-6-12(4-2)16(9-11)24(22,23)18-13-7-8-15(19)14(10-13)17(20)21/h5-10,18-19H,3-4H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2424 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -4.319	SlogP: 3.01594	Reactive groups: 0

Topological Properties
Globularity: 0.246395	Sterimol/B1: 2.50418	Sterimol/B2: 4.20275	Sterimol/B3: 4.91254
Sterimol/B4: 8.85795	Sterimol/L: 13.3261

Surface and Volume Properties
Accessible surface: 568.537	Positive charged surface: 345.148	Negative charged surface: 223.389	Volume: 310.75
Hydrophobic surface: 325.91	Hydrophilic surface: 242.627

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00830779
CHEMDIV-ZINC00073709