MMsINC Database Search


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MMsINC code: MMs02041341

Type: Neutral
Formula: C₁₇H₁₄N₂O₅S

SMILES:

S(=O)(=O)(CCC(=O)Nc1cc2c(cc1)C(=O)NC2=O)c1ccccc1

InChI:

InChI=1/C17H14N2O5S/c20-15(8-9-25(23,24)12-4-2-1-3-5-12)18-11-6-7-13-14(10-11)17(22)19-16(13)21/h1-7,10H,8-9H2,(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)=53.2539 kcal/mol

Physical Properties
Molecular Weight: 358.374 g/mol	logS: -4.05976	SlogP: 1.3727	Reactive groups: 0

Topological Properties
Globularity: 0.0425248	Sterimol/B1: 3.37323	Sterimol/B2: 3.39618	Sterimol/B3: 4.39083
Sterimol/B4: 6.008	Sterimol/L: 18.1689

Surface and Volume Properties
Accessible surface: 580.963	Positive charged surface: 302.554	Negative charged surface: 278.409	Volume: 303.375
Hydrophobic surface: 344.611	Hydrophilic surface: 236.352

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.