MMsINC Database Search


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MMsINC code: MMs01307008

Type: Ionized
Formula: C₁₃H₁₆NO₄S-

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C13H17NO4S/c1-3-14(4-2)19(17,18)12-8-5-11(6-9-12)7-10-13(15)16/h5-10H,3-4H2,1-2H3,(H,15,16)/p-1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3843 kcal/mol

Physical Properties
Molecular Weight: 282.34 g/mol	logS: -2.68853	SlogP: 0.4802	Reactive groups: 0

Topological Properties
Globularity: 0.112138	Sterimol/B1: 2.46645	Sterimol/B2: 2.56826	Sterimol/B3: 5.3925
Sterimol/B4: 5.99148	Sterimol/L: 15.097

Surface and Volume Properties
Accessible surface: 494.818	Positive charged surface: 260.102	Negative charged surface: 234.716	Volume: 261
Hydrophobic surface: 289.008	Hydrophilic surface: 205.81

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs01307007
ENAMINE-ZINC03209105