MMsINC Database Search


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MMsINC code: MMs01000493

Type: Neutral
Formula: C₁₄H₁₂N₂O₄S₂

SMILES:

S1C(NC(=O)C(C#N)=C1SCC(OC)=O)c1ccc(O)cc1

InChI:

InChI=1/C14H12N2O4S2/c1-20-11(18)7-21-14-10(6-15)12(19)16-13(22-14)8-2-4-9(17)5-3-8/h2-5,13,17H,7H2,1H3,(H,16,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5507 kcal/mol

Physical Properties
Molecular Weight: 336.392 g/mol	logS: -4.60485	SlogP: 1.99068	Reactive groups: 1

Topological Properties
Globularity: 0.0439077	Sterimol/B1: 2.55589	Sterimol/B2: 3.1681	Sterimol/B3: 3.58965
Sterimol/B4: 9.16742	Sterimol/L: 15.9923

Surface and Volume Properties
Accessible surface: 552.58	Positive charged surface: 315.281	Negative charged surface: 237.299	Volume: 283.75
Hydrophobic surface: 279.05	Hydrophilic surface: 273.53

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.