MMsINC Database Search


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MMsINC code: MMs00847587

Type: Ionized
Formula: C₁₂H₁₆NO₄S-

SMILES:

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

InChI:

InChI=1/C12H17NO4S/c1-3-4-11(12(14)15)13-18(16,17)10-7-5-9(2)6-8-10/h5-8,11,13H,3-4H2,1-2H3,(H,14,15)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3803 kcal/mol

Physical Properties
Molecular Weight: 270.329 g/mol	logS: -2.99727	SlogP: 0.19192	Reactive groups: 0

Topological Properties
Globularity: 0.123063	Sterimol/B1: 3.28547	Sterimol/B2: 4.3014	Sterimol/B3: 4.74553
Sterimol/B4: 5.14032	Sterimol/L: 14.6235

Surface and Volume Properties
Accessible surface: 479.349	Positive charged surface: 258.466	Negative charged surface: 220.883	Volume: 246.125
Hydrophobic surface: 318.478	Hydrophilic surface: 160.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00847586
CHEMDIV-ZINC00261880