MMsINC Database Search


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MMsINC code: MMs01676223

Type: Neutral
Formula: C₂₁H₁₉NO₅S

SMILES:

S(=O)(=O)(Nc1ccccc1Oc1ccccc1)c1ccc(cc1)CCC(O)=O

InChI:

InChI=1/C21H19NO5S/c23-21(24)15-12-16-10-13-18(14-11-16)28(25,26)22-19-8-4-5-9-20(19)27-17-6-2-1-3-7-17/h1-11,13-14,22H,12,15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8792 kcal/mol

Physical Properties
Molecular Weight: 397.451 g/mol	logS: -4.74222	SlogP: 4.29687	Reactive groups: 0

Topological Properties
Globularity: 0.119521	Sterimol/B1: 2.88637	Sterimol/B2: 4.8708	Sterimol/B3: 5.06519
Sterimol/B4: 8.61539	Sterimol/L: 18.362

Surface and Volume Properties
Accessible surface: 649.786	Positive charged surface: 352.49	Negative charged surface: 297.296	Volume: 356.625
Hydrophobic surface: 470.74	Hydrophilic surface: 179.046

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

MMs01676224
ENAMINE-ZINC06578621