MMsINC Database Search


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MMsINC code: MMs03660859

Type: Neutral
Formula: C₁₄H₁₄N₂O₅S₂

SMILES:

S1CC(=C)C(N=C1C(NC(=O)Cc1sccc1)C(O)=O)C(O)=O

InChI:

InChI=1/C14H14N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,10-11H,1,5-6H2,(H,15,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1022 kcal/mol

Physical Properties
Molecular Weight: 354.407 g/mol	logS: -3.51945	SlogP: 1.01467	Reactive groups: 0

Topological Properties
Globularity: 0.0644971	Sterimol/B1: 2.29424	Sterimol/B2: 3.10971	Sterimol/B3: 3.92851
Sterimol/B4: 7.38931	Sterimol/L: 16.7336

Surface and Volume Properties
Accessible surface: 567.979	Positive charged surface: 304.293	Negative charged surface: 263.686	Volume: 296.625
Hydrophobic surface: 297.395	Hydrophilic surface: 270.584

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs03660860
PUBCHEM-ZINC06293333