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MMsINC code: MMs03149748

Type: Neutral
Formula: C₂₁H₁₇NO₅S

SMILES:

S1\C(=C/c2ccc(OCc3ccc(cc3)C(O)=O)cc2)\C(=O)N(CC=C)C1=O

InChI:

InChI=1/C21H17NO5S/c1-2-11-22-19(23)18(28-21(22)26)12-14-5-9-17(10-6-14)27-13-15-3-7-16(8-4-15)20(24)25/h2-10,12H,1,11,13H2,(H,24,25)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8435 kcal/mol

Physical Properties
Molecular Weight: 395.435 g/mol	logS: -5.26858	SlogP: 4.4525	Reactive groups: 0

Topological Properties
Globularity: 0.0369691	Sterimol/B1: 2.09795	Sterimol/B2: 2.95235	Sterimol/B3: 3.93453
Sterimol/B4: 9.01908	Sterimol/L: 20.0567

Surface and Volume Properties
Accessible surface: 667.359	Positive charged surface: 348.37	Negative charged surface: 318.988	Volume: 357.125
Hydrophobic surface: 397.776	Hydrophilic surface: 269.583

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03149749
PUBCHEM-ZINC04664430