MMsINC Database Search


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MMsINC code: MMs00190883

Type: Neutral
Formula: C₁₇H₁₆N₂O₆S₂

SMILES:

S(=O)(=O)(NC(=O)C)c1cc2Cc3cc(S(=O)(=O)NC(=O)C)ccc3-c2cc1

InChI:

InChI=1/C17H16N2O6S2/c1-10(20)18-26(22,23)14-3-5-16-12(8-14)7-13-9-15(4-6-17(13)16)27(24,25)19-11(2)21/h3-6,8-9H,7H2,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.09986 kcal/mol

Physical Properties
Molecular Weight: 408.455 g/mol	logS: -5.14722	SlogP: 0.90737	Reactive groups: 0

Topological Properties
Globularity: 0.0843504	Sterimol/B1: 2.52847	Sterimol/B2: 2.59797	Sterimol/B3: 5.58232
Sterimol/B4: 5.9731	Sterimol/L: 18.1886

Surface and Volume Properties
Accessible surface: 611.214	Positive charged surface: 307.534	Negative charged surface: 293.318	Volume: 333.125
Hydrophobic surface: 394.203	Hydrophilic surface: 217.011

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.