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MMsINC code: MMs02536999

Type: Neutral
Formula: C₁₆H₁₆N₂O₄S₄

SMILES:

S1\C(=C/2\Sc3c(N\2CCCS(O)(=O)=O)cccc3)\C(=O)N(CC=C)C1=S

InChI:

InChI=1/C16H16N2O4S4/c1-2-8-18-14(19)13(25-16(18)23)15-17(9-5-10-26(20,21)22)11-6-3-4-7-12(11)24-15/h2-4,6-7H,1,5,8-10H2,(H,20,21,22)/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.746 kcal/mol

Physical Properties
Molecular Weight: 428.578 g/mol	logS: -5.60639	SlogP: 2.5263	Reactive groups: 0

Topological Properties
Globularity: 0.100475	Sterimol/B1: 2.18593	Sterimol/B2: 2.35385	Sterimol/B3: 5.96042
Sterimol/B4: 8.88165	Sterimol/L: 15.9989

Surface and Volume Properties
Accessible surface: 600.037	Positive charged surface: 258.124	Negative charged surface: 341.913	Volume: 347
Hydrophobic surface: 278.866	Hydrophilic surface: 321.171

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02537000
NIH-ZINC06073502