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MMsINC code: MMs00258092

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5498 kcal/mol

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

Topological Properties
Globularity: 0.194483	Sterimol/B1: 3.18072	Sterimol/B2: 5.65706	Sterimol/B3: 5.86355
Sterimol/B4: 7.17408	Sterimol/L: 14.5473

Surface and Volume Properties
Accessible surface: 613.65	Positive charged surface: 321.748	Negative charged surface: 291.902	Volume: 343.375
Hydrophobic surface: 360.77	Hydrophilic surface: 252.88

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

MMs00258093
ASINEX-ZINC01806931