MMsINC Database Search


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MMsINC code: MMs01042011

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.54 kcal/mol

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

Topological Properties
Globularity: 0.120604	Sterimol/B1: 2.50484	Sterimol/B2: 3.37063	Sterimol/B3: 5.43215
Sterimol/B4: 8.01047	Sterimol/L: 15.7794

Surface and Volume Properties
Accessible surface: 593.158	Positive charged surface: 282.21	Negative charged surface: 310.948	Volume: 338
Hydrophobic surface: 476.994	Hydrophilic surface: 116.164

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.