MMsINC Database Search


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MMsINC code: MMs00628436

Type: Neutral
Formula: C₁₇H₁₅NO₃S

SMILES:

S(C)c1ccc(cc1)\C=C\C(=O)NC(=O)c1ccccc1O

InChI:

InChI=1/C17H15NO3S/c1-22-13-9-6-12(7-10-13)8-11-16(20)18-17(21)14-4-2-3-5-15(14)19/h2-11,19H,1H3,(H,18,20,21)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7109 kcal/mol

Physical Properties
Molecular Weight: 313.377 g/mol	logS: -4.85149	SlogP: 3.0839	Reactive groups: 0

Topological Properties
Globularity: 0.00263482	Sterimol/B1: 2.37399	Sterimol/B2: 2.37614	Sterimol/B3: 2.60703
Sterimol/B4: 6.81783	Sterimol/L: 18.5249

Surface and Volume Properties
Accessible surface: 563.763	Positive charged surface: 285.905	Negative charged surface: 277.858	Volume: 290.75
Hydrophobic surface: 406.358	Hydrophilic surface: 157.405

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.