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MMsINC code: MMs03539805

Type: Neutral
Formula: C₁₄H₁₄N₂O₅S₂

SMILES:

s1cccc1CC(=O)NC1C2SCC(CO)=C(N2C1=O)C(O)=O

InChI:

InChI=1/C14H14N2O5S2/c17-5-7-6-23-13-10(12(19)16(13)11(7)14(20)21)15-9(18)4-8-2-1-3-22-8/h1-3,10,13,17H,4-6H2,(H,15,18)(H,20,21)/t10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.606 kcal/mol

Physical Properties
Molecular Weight: 354.407 g/mol	logS: -3.01028	SlogP: 0.02147	Reactive groups: 0

Topological Properties
Globularity: 0.0585468	Sterimol/B1: 2.61603	Sterimol/B2: 4.00706	Sterimol/B3: 4.6514
Sterimol/B4: 4.92964	Sterimol/L: 17.279

Surface and Volume Properties
Accessible surface: 556.528	Positive charged surface: 294.111	Negative charged surface: 227.138	Volume: 292.25
Hydrophobic surface: 308.909	Hydrophilic surface: 247.619

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03539806
PUBCHEM-ZINC06093603