MMsINC Database Search


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MMsINC code: MMs02143163

Type: Neutral
Formula: C₁₅H₁₁NO₆S

SMILES:

S1(=O)(=O)N(CC(=O)c2cc(O)c(O)cc2)C(=O)c2c1cccc2

InChI:

InChI=1/C15H11NO6S/c17-11-6-5-9(7-12(11)18)13(19)8-16-15(20)10-3-1-2-4-14(10)23(16,21)22/h1-7,17-18H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8847 kcal/mol

Physical Properties
Molecular Weight: 333.32 g/mol	logS: -3.20182	SlogP: 1.1252	Reactive groups: 0

Topological Properties
Globularity: 0.0622399	Sterimol/B1: 2.86875	Sterimol/B2: 3.05249	Sterimol/B3: 4.643
Sterimol/B4: 5.53932	Sterimol/L: 16.868

Surface and Volume Properties
Accessible surface: 526.661	Positive charged surface: 257.138	Negative charged surface: 269.522	Volume: 269.875
Hydrophobic surface: 300.714	Hydrophilic surface: 225.947

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.