MMsINC Database Search


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MMsINC code: MMs02628293

Type: Neutral
Formula: C₁₄H₁₂N₂O₅S

SMILES:

S(=O)(=O)(NC(=O)c1ncccc1)c1ccccc1C(OC)=O

InChI:

InChI=1/C14H12N2O5S/c1-21-14(18)10-6-2-3-8-12(10)22(19,20)16-13(17)11-7-4-5-9-15-11/h2-9H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6369 kcal/mol

Physical Properties
Molecular Weight: 320.325 g/mol	logS: -2.85447	SlogP: 0.9869	Reactive groups: 0

Topological Properties
Globularity: 0.155266	Sterimol/B1: 2.22503	Sterimol/B2: 3.36491	Sterimol/B3: 4.93676
Sterimol/B4: 8.73659	Sterimol/L: 13.4015

Surface and Volume Properties
Accessible surface: 516.154	Positive charged surface: 311.71	Negative charged surface: 204.443	Volume: 267.75
Hydrophobic surface: 398.837	Hydrophilic surface: 117.317

Pharmacophoric Properties
Hydrogen bond donors: 1	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.