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MMsINC code: MMs00468070

Type: Neutral
Formula: C₁₃H₂₀N₂O₆S₂

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)/t7-,9+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.288 kcal/mol

Physical Properties
Molecular Weight: 364.443 g/mol	logS: -1.8451	SlogP: -0.5571	Reactive groups: 0

Topological Properties
Globularity: 0.0987121	Sterimol/B1: 2.23768	Sterimol/B2: 3.16264	Sterimol/B3: 4.94871
Sterimol/B4: 7.90539	Sterimol/L: 14.4929

Surface and Volume Properties
Accessible surface: 552.303	Positive charged surface: 252.109	Negative charged surface: 247.922	Volume: 305
Hydrophobic surface: 265.053	Hydrophilic surface: 287.25

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00468071
AURORAFEINCHEMIE-ZINC04085357