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MMsINC code: MMs02350636

Type: Ionized
Formula: C₁₃H₁₇N₂O₅S₂-

SMILES:

S(=O)(=O)(NC(=O)NC(CCSC)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C13H18N2O5S2/c1-9-3-5-10(6-4-9)22(19,20)15-13(18)14-11(12(16)17)7-8-21-2/h3-6,11H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.928 kcal/mol

Physical Properties
Molecular Weight: 345.42 g/mol	logS: -3.57514	SlogP: -0.14548	Reactive groups: 0

Topological Properties
Globularity: 0.124074	Sterimol/B1: 3.29676	Sterimol/B2: 4.14966	Sterimol/B3: 4.86438
Sterimol/B4: 7.21797	Sterimol/L: 14.7879

Surface and Volume Properties
Accessible surface: 533.102	Positive charged surface: 267.138	Negative charged surface: 265.963	Volume: 296.5
Hydrophobic surface: 292.326	Hydrophilic surface: 240.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02350635
NCID-ZINC01726992