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MMsINC code: MMs00468071

Type: Ionized
Formula: C₁₃H₁₉N₂O₆S₂-

SMILES:

S(CCC(NC(=O)C1N2C(S(=O)(=O)C1(C)C)CC2=O)C(=O)[O-])C

InChI:

InChI=1/C13H20N2O6S2/c1-13(2)10(15-8(16)6-9(15)23(13,20)21)11(17)14-7(12(18)19)4-5-22-3/h7,9-10H,4-6H2,1-3H3,(H,14,17)(H,18,19)/p-1/t7-,9+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3423 kcal/mol

Physical Properties
Molecular Weight: 363.435 g/mol	logS: -2.10555	SlogP: -1.8918	Reactive groups: 0

Topological Properties
Globularity: 0.258042	Sterimol/B1: 3.14183	Sterimol/B2: 4.3894	Sterimol/B3: 5.97699
Sterimol/B4: 6.62423	Sterimol/L: 13.1306

Surface and Volume Properties
Accessible surface: 544.143	Positive charged surface: 233.769	Negative charged surface: 260.583	Volume: 303.5
Hydrophobic surface: 266.428	Hydrophilic surface: 277.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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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Parent related molecule:

MMs00468070
AURORAFEINCHEMIE-ZINC04085357