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MMsINC code: MMs02563391

Type: Neutral
Formula: C₁₉H₁₅NO₄S₂

SMILES:

S1\C(=C\c2cc(O)ccc2)\C(=O)N(C(CC(O)=O)c2ccccc2)C1=S

InChI:

InChI=1/C19H15NO4S2/c21-14-8-4-5-12(9-14)10-16-18(24)20(19(25)26-16)15(11-17(22)23)13-6-2-1-3-7-13/h1-10,15,21H,11H2,(H,22,23)/b16-10-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4826 kcal/mol

Physical Properties
Molecular Weight: 385.464 g/mol	logS: -5.52166	SlogP: 3.9049	Reactive groups: 0

Topological Properties
Globularity: 0.1259	Sterimol/B1: 2.43374	Sterimol/B2: 3.56306	Sterimol/B3: 6.40009
Sterimol/B4: 9.45993	Sterimol/L: 15.6179

Surface and Volume Properties
Accessible surface: 599.098	Positive charged surface: 285.127	Negative charged surface: 313.971	Volume: 335.5
Hydrophobic surface: 365.131	Hydrophilic surface: 233.967

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

MMs02563392
OTAVA-ZINC01787850