MMsINC Database Search


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MMsINC code: MMs01042009

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S₃

SMILES:

s1cccc1CNC(=O)C(NS(=O)(=O)c1sccc1)c1ccccc1

InChI:

InChI=1/C17H16N2O3S3/c20-17(18-12-14-8-4-10-23-14)16(13-6-2-1-3-7-13)19-25(21,22)15-9-5-11-24-15/h1-11,16,19H,12H2,(H,18,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.71 kcal/mol

Physical Properties
Molecular Weight: 392.524 g/mol	logS: -4.70291	SlogP: 3.5075	Reactive groups: 0

Topological Properties
Globularity: 0.153527	Sterimol/B1: 2.39574	Sterimol/B2: 3.37354	Sterimol/B3: 4.80393
Sterimol/B4: 9.64618	Sterimol/L: 14.8239

Surface and Volume Properties
Accessible surface: 624.399	Positive charged surface: 273.664	Negative charged surface: 350.735	Volume: 336.375
Hydrophobic surface: 519.014	Hydrophilic surface: 105.385

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.