MMsINC Database Search


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MMsINC code: MMs00557220

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CC(O)=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H19NO4S/c1-12(2)14-5-9-16(10-6-14)23(21,22)18-15-7-3-13(4-8-15)11-17(19)20/h3-10,12,18H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3038 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -4.58195	SlogP: 3.23787	Reactive groups: 0

Topological Properties
Globularity: 0.0862153	Sterimol/B1: 3.10574	Sterimol/B2: 3.72929	Sterimol/B3: 3.92789
Sterimol/B4: 6.9137	Sterimol/L: 16.2898

Surface and Volume Properties
Accessible surface: 567.019	Positive charged surface: 343.966	Negative charged surface: 223.053	Volume: 306.125
Hydrophobic surface: 348.145	Hydrophilic surface: 218.874

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00557221
CHEMBLOCK-ZINC04569010