MMsINC Database Search


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MMsINC code: MMs01154866

Type: Neutral
Formula: C₁₉H₁₉NO₅S

SMILES:

S1CC(N(C(=O)c2cc(OC)cc(OC)c2)C1c1ccccc1)C(O)=O

InChI:

InChI=1/C19H19NO5S/c1-24-14-8-13(9-15(10-14)25-2)17(21)20-16(19(22)23)11-26-18(20)12-6-4-3-5-7-12/h3-10,16,18H,11H2,1-2H3,(H,22,23)/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=223.383 kcal/mol

Physical Properties
Molecular Weight: 373.429 g/mol	logS: -4.31097	SlogP: 3.1403	Reactive groups: 0

Topological Properties
Globularity: 0.171942	Sterimol/B1: 2.31282	Sterimol/B2: 4.21811	Sterimol/B3: 4.41274
Sterimol/B4: 8.54944	Sterimol/L: 13.5402

Surface and Volume Properties
Accessible surface: 569.859	Positive charged surface: 377.546	Negative charged surface: 192.313	Volume: 332.625
Hydrophobic surface: 419.602	Hydrophilic surface: 150.257

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.