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MMsINC code: MMs00572746

Type: Neutral
Formula: C₁₆H₁₃NO₆S₂

SMILES:

S1C=2C3c4c(OC(=O)C3(CSC=2NC1=O)CC(O)=O)c(OC)ccc4

InChI:

InChI=1/C16H13NO6S2/c1-22-8-4-2-3-7-10-12-13(17-15(21)25-12)24-6-16(10,5-9(18)19)14(20)23-11(7)8/h2-4,10H,5-6H2,1H3,(H,17,21)(H,18,19)/t10-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7455 kcal/mol

Physical Properties
Molecular Weight: 379.413 g/mol	logS: -4.36753	SlogP: 2.5312	Reactive groups: 0

Topological Properties
Globularity: 0.202734	Sterimol/B1: 2.74036	Sterimol/B2: 5.20534	Sterimol/B3: 6.44486
Sterimol/B4: 7.13861	Sterimol/L: 12.3689

Surface and Volume Properties
Accessible surface: 525.926	Positive charged surface: 298.204	Negative charged surface: 227.721	Volume: 298.625
Hydrophobic surface: 245.193	Hydrophilic surface: 280.733

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00572747
CHEMBLOCK-ZINC04717912