MMsINC Database Search


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MMsINC code: MMs02714083

Type: Ionized
Formula: C₁₂H₁₆NO₅S-

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(OCC(=O)[O-])cc1

InChI:

InChI=1/C12H17NO5S/c1-3-9(2)13-19(16,17)11-6-4-10(5-7-11)18-8-12(14)15/h4-7,9,13H,3,8H2,1-2H3,(H,14,15)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4353 kcal/mol

Physical Properties
Molecular Weight: 286.328 g/mol	logS: -2.38572	SlogP: -0.1079	Reactive groups: 0

Topological Properties
Globularity: 0.113488	Sterimol/B1: 2.59225	Sterimol/B2: 3.56861	Sterimol/B3: 4.91123
Sterimol/B4: 5.36273	Sterimol/L: 16.0542

Surface and Volume Properties
Accessible surface: 501.37	Positive charged surface: 274.345	Negative charged surface: 227.025	Volume: 254.5
Hydrophobic surface: 287.541	Hydrophilic surface: 213.829

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

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:

MMs02714082
PUBCHEM-ZINC00619157