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MMsINC code: MMs01775206

Type: Neutral
Formula: C₁₇H₁₄N₂O₆S₃

SMILES:

S1\C(=C/c2oc(cc2)-c2ccc(S(=O)(=O)N)cc2)\C(=O)N(CCC(O)=O)C1=S

InChI:

InChI=1/C17H14N2O6S3/c18-28(23,24)12-4-1-10(2-5-12)13-6-3-11(25-13)9-14-16(22)19(17(26)27-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)(H2,18,23,24)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0164 kcal/mol

Physical Properties
Molecular Weight: 438.505 g/mol	logS: -6.48907	SlogP: 2.2699	Reactive groups: 0

Topological Properties
Globularity: 0.0233113	Sterimol/B1: 3.03855	Sterimol/B2: 3.69067	Sterimol/B3: 4.65874
Sterimol/B4: 6.53556	Sterimol/L: 20.0756

Surface and Volume Properties
Accessible surface: 655.604	Positive charged surface: 299.95	Negative charged surface: 355.654	Volume: 351.25
Hydrophobic surface: 295.724	Hydrophilic surface: 359.88

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01775207
IBS-ZINC01793571