MMsINC Database Search


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MMsINC code: MMs01535207

Type: Ionized
Formula: C₁₂H₁₄NO₅S-

SMILES:

S(=O)(=O)(CCC(NC(=O)c1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C12H15NO5S/c1-19(17,18)8-7-10(12(15)16)13-11(14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)(H,15,16)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9687 kcal/mol

Physical Properties
Molecular Weight: 284.312 g/mol	logS: -2.10024	SlogP: -1.0304	Reactive groups: 0

Topological Properties
Globularity: 0.116549	Sterimol/B1: 1.97273	Sterimol/B2: 3.75862	Sterimol/B3: 3.78128
Sterimol/B4: 8.41449	Sterimol/L: 14.127

Surface and Volume Properties
Accessible surface: 497.664	Positive charged surface: 237.085	Negative charged surface: 260.579	Volume: 248.5
Hydrophobic surface: 316.891	Hydrophilic surface: 180.773

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:

MMs01535206
ENAMINE-ZINC04218289