MMsINC Database Search


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MMsINC code: MMs00859067

Type: Neutral
Formula: C₁₃H₁₂N₂O₅S

SMILES:

S(=O)(=O)(Nc1ncccc1O)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C13H12N2O5S/c1-20-13(17)9-4-6-10(7-5-9)21(18,19)15-12-11(16)3-2-8-14-12/h2-8,16H,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0909 kcal/mol

Physical Properties
Molecular Weight: 308.314 g/mol	logS: -2.11962	SlogP: 1.3746	Reactive groups: 0

Topological Properties
Globularity: 0.105177	Sterimol/B1: 3.45669	Sterimol/B2: 3.6745	Sterimol/B3: 4.60783
Sterimol/B4: 6.80992	Sterimol/L: 14.1461

Surface and Volume Properties
Accessible surface: 502.999	Positive charged surface: 304.204	Negative charged surface: 198.796	Volume: 257.625
Hydrophobic surface: 329.501	Hydrophilic surface: 173.498

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: no related molecules available.