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MMsINC code: MMs02350635

Type: Neutral
Formula: C₁₃H₁₈N₂O₅S₂

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)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.3456 kcal/mol

Physical Properties
Molecular Weight: 346.428 g/mol	logS: -3.31469	SlogP: 1.18922	Reactive groups: 0

Topological Properties
Globularity: 0.165592	Sterimol/B1: 2.57628	Sterimol/B2: 4.48265	Sterimol/B3: 5.98433
Sterimol/B4: 7.2268	Sterimol/L: 13.9834

Surface and Volume Properties
Accessible surface: 590.105	Positive charged surface: 318.561	Negative charged surface: 271.545	Volume: 296.5
Hydrophobic surface: 354.141	Hydrophilic surface: 235.964

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02350636
NCID-ZINC01726992