MMsINC Database Search


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MMsINC code: MMs01974498

Type: Neutral
Formula: C₁₆H₁₀N₂O₂S₂

SMILES:

s1c2cc(ccc2nc1-c1cc2sc(nc2cc1)C)C(O)=O

InChI:

InChI=1/C16H10N2O2S2/c1-8-17-11-4-2-9(6-13(11)21-8)15-18-12-5-3-10(16(19)20)7-14(12)22-15/h2-7H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7919 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -5.40245	SlogP: 4.57962	Reactive groups: 0

Topological Properties
Globularity: 0.00216195	Sterimol/B1: 2.19438	Sterimol/B2: 2.51227	Sterimol/B3: 3.27123
Sterimol/B4: 5.20965	Sterimol/L: 18.9182

Surface and Volume Properties
Accessible surface: 540.984	Positive charged surface: 269.139	Negative charged surface: 271.845	Volume: 279.5
Hydrophobic surface: 396.646	Hydrophilic surface: 144.338

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01974499
IFLAB-ZINC00126390