MMsINC Database Search


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MMsINC code: MMs00495884

Type: Ionized
Formula: C₁₃H₁₇N₂O₄S+

SMILES:

S(=O)(=O)(C)C1C(N(CC[NH3+])C(=O)C1=O)c1ccccc1

InChI:

InChI=1/C13H16N2O4S/c1-20(18,19)12-10(9-5-3-2-4-6-9)15(8-7-14)13(17)11(12)16/h2-6,10,12H,7-8,14H2,1H3/p+1/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1813 kcal/mol

Physical Properties
Molecular Weight: 297.355 g/mol	logS: -1.68335	SlogP: -1.1104	Reactive groups: 0

Topological Properties
Globularity: 0.182345	Sterimol/B1: 3.71222	Sterimol/B2: 4.09504	Sterimol/B3: 4.13732
Sterimol/B4: 6.7086	Sterimol/L: 13.1213

Surface and Volume Properties
Accessible surface: 486.15	Positive charged surface: 305.929	Negative charged surface: 180.222	Volume: 265.375
Hydrophobic surface: 289.455	Hydrophilic surface: 196.695

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

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:

MMs00495883
CHEMBLOCK-ZINC00088963