MMsINC Database Search


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MMsINC code: MMs02482202

Type: Neutral
Formula: C₁₄H₁₉NO₆S

SMILES:

S(=O)(CCC(NC(OCc1ccc(OC)cc1)=O)C(O)=O)C

InChI:

InChI=1/C14H19NO6S/c1-20-11-5-3-10(4-6-11)9-21-14(18)15-12(13(16)17)7-8-22(2)19/h3-6,12H,7-9H2,1-2H3,(H,15,18)(H,16,17)/t12-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.723 kcal/mol

Physical Properties
Molecular Weight: 329.373 g/mol	logS: -2.11647	SlogP: 1.4096	Reactive groups: 0

Topological Properties
Globularity: 0.039638	Sterimol/B1: 2.59611	Sterimol/B2: 4.0996	Sterimol/B3: 4.23633
Sterimol/B4: 7.2901	Sterimol/L: 17.5933

Surface and Volume Properties
Accessible surface: 605.219	Positive charged surface: 394.223	Negative charged surface: 210.996	Volume: 293
Hydrophobic surface: 417.246	Hydrophilic surface: 187.973

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02482203
NCID-ZINC05641258