MMsINC Database Search


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MMsINC code: MMs01670794

Type: Ionized
Formula: C₁₄H₂₁N₂O₆S+

SMILES:

S(=O)(=O)(NCC[NH+](C)C)c1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C14H20N2O6S/c1-16(2)8-7-15-23(19,20)12-9-10(13(17)21-3)5-6-11(12)14(18)22-4/h5-6,9,15H,7-8H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3905 kcal/mol

Physical Properties
Molecular Weight: 345.396 g/mol	logS: -1.85982	SlogP: -1.3174	Reactive groups: 0

Topological Properties
Globularity: 0.0949602	Sterimol/B1: 2.93144	Sterimol/B2: 3.11521	Sterimol/B3: 4.70556
Sterimol/B4: 10.0378	Sterimol/L: 15.6102

Surface and Volume Properties
Accessible surface: 597.302	Positive charged surface: 450.886	Negative charged surface: 146.417	Volume: 310
Hydrophobic surface: 407.755	Hydrophilic surface: 189.547

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01670793
ENAMINE-ZINC06549840