MMsINC Database Search


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MMsINC code: MMs01714844

Type: Neutral
Formula: C₁₇H₁₄N₂O₅S

SMILES:

S(=O)(=O)(Cc1ccc(cc1)C(=O)Nc1c2c(ccc1)C(=O)NC2=O)C

InChI:

InChI=1/C17H14N2O5S/c1-25(23,24)9-10-5-7-11(8-6-10)15(20)18-13-4-2-3-12-14(13)17(22)19-16(12)21/h2-8H,9H2,1H3,(H,18,20)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3067 kcal/mol

Physical Properties
Molecular Weight: 358.374 g/mol	logS: -4.09544	SlogP: 1.6335	Reactive groups: 0

Topological Properties
Globularity: 0.0241807	Sterimol/B1: 3.34284	Sterimol/B2: 3.46333	Sterimol/B3: 4.05207
Sterimol/B4: 5.32156	Sterimol/L: 17.9571

Surface and Volume Properties
Accessible surface: 567.573	Positive charged surface: 298.741	Negative charged surface: 268.832	Volume: 305
Hydrophobic surface: 346.45	Hydrophilic surface: 221.123

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.