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MMsINC code: MMs01917411

Type: Neutral
Formula: C₁₈H₁₃NO₆S₂

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(cc2C)C(O)=O)\C(=O)N(CC(O)=O)C1=S

InChI:

InChI=1/C18H13NO6S2/c1-9-6-10(17(23)24)2-4-12(9)13-5-3-11(25-13)7-14-16(22)19(8-15(20)21)18(26)27-14/h2-7H,8H2,1H3,(H,20,21)(H,23,24)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1568 kcal/mol

Physical Properties
Molecular Weight: 403.435 g/mol	logS: -6.82386	SlogP: 3.23902	Reactive groups: 0

Topological Properties
Globularity: 0.0822723	Sterimol/B1: 2.47917	Sterimol/B2: 5.25425	Sterimol/B3: 5.28481
Sterimol/B4: 6.83955	Sterimol/L: 16.9784

Surface and Volume Properties
Accessible surface: 605.594	Positive charged surface: 293.355	Negative charged surface: 312.239	Volume: 335.875
Hydrophobic surface: 293.386	Hydrophilic surface: 312.208

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01917412
IBS-ZINC05047175