MMsINC Database Search


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MMsINC code: MMs00258533

Type: Neutral
Formula: C₁₄H₁₃NO₅S₂

SMILES:

S1\C(=C/c2cc(OCC)c(O)cc2)\C(=O)N(CC(O)=O)C1=S

InChI:

InChI=1/C14H13NO5S2/c1-2-20-10-5-8(3-4-9(10)16)6-11-13(19)15(7-12(17)18)14(21)22-11/h3-6,16H,2,7H2,1H3,(H,17,18)/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9873 kcal/mol

Physical Properties
Molecular Weight: 339.392 g/mol	logS: -4.24943	SlogP: 2.0767	Reactive groups: 0

Topological Properties
Globularity: 0.0270064	Sterimol/B1: 2.56952	Sterimol/B2: 3.03436	Sterimol/B3: 3.30761
Sterimol/B4: 7.0627	Sterimol/L: 16.7972

Surface and Volume Properties
Accessible surface: 555.286	Positive charged surface: 295.048	Negative charged surface: 260.237	Volume: 283.375
Hydrophobic surface: 249.959	Hydrophilic surface: 305.327

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00258534
ASINEX-ZINC01817712