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MMsINC code: MMs00524072

Type: Neutral
Formula: C₁₆H₁₃NO₅S₂

SMILES:

S1C=2C3c4cc(ccc4OC(=O)C3(CSC=2NC1=O)CC(O)=O)C

InChI:

InChI=1/C16H13NO5S2/c1-7-2-3-9-8(4-7)11-12-13(17-15(21)24-12)23-6-16(11,5-10(18)19)14(20)22-9/h2-4,11H,5-6H2,1H3,(H,17,21)(H,18,19)/t11-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4763 kcal/mol

Physical Properties
Molecular Weight: 363.414 g/mol	logS: -4.79107	SlogP: 2.83102	Reactive groups: 0

Topological Properties
Globularity: 0.288828	Sterimol/B1: 2.85327	Sterimol/B2: 5.54569	Sterimol/B3: 5.61738
Sterimol/B4: 6.95015	Sterimol/L: 12.2187

Surface and Volume Properties
Accessible surface: 509.899	Positive charged surface: 259.94	Negative charged surface: 249.959	Volume: 290.5
Hydrophobic surface: 231.672	Hydrophilic surface: 278.227

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00524073
CHEMBLOCK-ZINC01431696