MMsINC Database Search


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MMsINC code: MMs03379606

Type: Ionized
Formula: C₁₄H₁₃N₂O₄S₂-

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)/p-1/t10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6466 kcal/mol

Physical Properties
Molecular Weight: 337.4 g/mol	logS: -3.48063	SlogP: -0.28563	Reactive groups: 0

Topological Properties
Globularity: 0.0574963	Sterimol/B1: 2.56079	Sterimol/B2: 4.21525	Sterimol/B3: 4.58544
Sterimol/B4: 4.71121	Sterimol/L: 17.0482

Surface and Volume Properties
Accessible surface: 549.394	Positive charged surface: 223.672	Negative charged surface: 292.683	Volume: 285.375
Hydrophobic surface: 343.21	Hydrophilic surface: 206.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03379605
PUBCHEM-ZINC05766463