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MMsINC code: MMs00258090

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S₃

SMILES:

S1\C(=C\2/c3c(N(C)C/2=O)cccc3)\C(=O)N(C(CCSC)C(O)=O)C1=S

InChI:

InChI=1/C17H16N2O4S3/c1-18-10-6-4-3-5-9(10)12(14(18)20)13-15(21)19(17(24)26-13)11(16(22)23)7-8-25-2/h3-6,11H,7-8H2,1-2H3,(H,22,23)/b13-12-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.433 kcal/mol

Physical Properties
Molecular Weight: 408.523 g/mol	logS: -5.68197	SlogP: 2.4407	Reactive groups: 0

Topological Properties
Globularity: 0.164675	Sterimol/B1: 2.53767	Sterimol/B2: 4.20131	Sterimol/B3: 5.95614
Sterimol/B4: 6.60014	Sterimol/L: 14.3849

Surface and Volume Properties
Accessible surface: 616.139	Positive charged surface: 321.091	Negative charged surface: 295.048	Volume: 344.75
Hydrophobic surface: 359.618	Hydrophilic surface: 256.521

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00258091
ASINEX-ZINC01806926