MMsINC Database Search


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MMsINC code: MMs02107291

Type: Neutral
Formula: C₁₆H₁₃NO₄S

SMILES:

S(=O)(=O)(n1c2c(cc1C(OC)=O)cccc2)c1ccccc1

InChI:

InChI=1/C16H13NO4S/c1-21-16(18)15-11-12-7-5-6-10-14(12)17(15)22(19,20)13-8-3-2-4-9-13/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.699 kcal/mol

Physical Properties
Molecular Weight: 315.349 g/mol	logS: -4.15039	SlogP: 2.6649	Reactive groups: 0

Topological Properties
Globularity: 0.127734	Sterimol/B1: 2.4759	Sterimol/B2: 3.15669	Sterimol/B3: 4.2744
Sterimol/B4: 9.95573	Sterimol/L: 12.8901

Surface and Volume Properties
Accessible surface: 510.03	Positive charged surface: 275.276	Negative charged surface: 229.482	Volume: 277
Hydrophobic surface: 437.617	Hydrophilic surface: 72.413

Pharmacophoric Properties
Hydrogen bond donors: 0	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.