MMsINC Database Search


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MMsINC code: MMs03379605

Type: Neutral
Formula: C₁₄H₁₄N₂O₄S₂

SMILES:

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

InChI:

InChI=1/C14H14N2O4S2/c1-7-6-22-13-10(12(18)16(13)11(7)14(19)20)15-9(17)5-8-3-2-4-21-8/h2-4,10,13H,5-6H2,1H3,(H,15,17)(H,19,20)/t10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9001 kcal/mol

Physical Properties
Molecular Weight: 338.408 g/mol	logS: -3.22018	SlogP: 1.04907	Reactive groups: 0

Topological Properties
Globularity: 0.0603077	Sterimol/B1: 2.37133	Sterimol/B2: 3.85845	Sterimol/B3: 4.81621
Sterimol/B4: 4.98484	Sterimol/L: 16.7307

Surface and Volume Properties
Accessible surface: 543.374	Positive charged surface: 274.694	Negative charged surface: 233.529	Volume: 284.625
Hydrophobic surface: 343.843	Hydrophilic surface: 199.531

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

MMs03379606
PUBCHEM-ZINC05766463