MMsINC Database Search


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MMsINC code: MMs00162972

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S₃

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C17H16N2O4S3/c1-13-4-6-14(7-5-13)18-25(20,21)16-10-8-15(9-11-16)19-26(22,23)17-3-2-12-24-17/h2-12,18-19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9334 kcal/mol

Physical Properties
Molecular Weight: 408.523 g/mol	logS: -5.14749	SlogP: 3.65812	Reactive groups: 0

Topological Properties
Globularity: 0.123007	Sterimol/B1: 2.80313	Sterimol/B2: 3.74752	Sterimol/B3: 4.91143
Sterimol/B4: 7.65856	Sterimol/L: 16.3962

Surface and Volume Properties
Accessible surface: 609.105	Positive charged surface: 288.831	Negative charged surface: 320.275	Volume: 339.75
Hydrophobic surface: 445.126	Hydrophilic surface: 163.979

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.