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MMsINC code: MMs00058193

Type: Ionized
Formula: C₁₂H₁₅N₂O₃S₂-

SMILES:

S(C)c1ncccc1C(=O)NC(CCSC)C(=O)[O-]

InChI:

InChI=1/C12H16N2O3S2/c1-18-7-5-9(12(16)17)14-10(15)8-4-3-6-13-11(8)19-2/h3-4,6,9H,5,7H2,1-2H3,(H,14,15)(H,16,17)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4741 kcal/mol

Physical Properties
Molecular Weight: 299.395 g/mol	logS: -3.05547	SlogP: 0.4049	Reactive groups: 0

Topological Properties
Globularity: 0.188817	Sterimol/B1: 2.10327	Sterimol/B2: 3.38175	Sterimol/B3: 5.53754
Sterimol/B4: 8.29297	Sterimol/L: 13.7352

Surface and Volume Properties
Accessible surface: 531.564	Positive charged surface: 287.445	Negative charged surface: 244.119	Volume: 271.125
Hydrophobic surface: 334.661	Hydrophilic surface: 196.903

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00058192
APOLLO-ZINC04284541