MMsINC Database Search


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MMsINC code: MMs01673023

Type: Ionized
Formula: C₁₃H₁₇N₂O₅S+

SMILES:

S1(=O)(=O)N(CC[NH+](C)C)C(=O)c2c1cc(cc2)C(OC)=O

InChI:

InChI=1/C13H16N2O5S/c1-14(2)6-7-15-12(16)10-5-4-9(13(17)20-3)8-11(10)21(15,18)19/h4-5,8H,6-7H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2255 kcal/mol

Physical Properties
Molecular Weight: 313.354 g/mol	logS: -2.0817	SlogP: -1.2378	Reactive groups: 0

Topological Properties
Globularity: 0.0561504	Sterimol/B1: 3.59391	Sterimol/B2: 3.90488	Sterimol/B3: 4.12711
Sterimol/B4: 4.73805	Sterimol/L: 17.2326

Surface and Volume Properties
Accessible surface: 531.501	Positive charged surface: 365.454	Negative charged surface: 166.047	Volume: 272.125
Hydrophobic surface: 331.321	Hydrophilic surface: 200.18

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

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:

MMs01673022
ENAMINE-ZINC06553393