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MMsINC code: MMs02589740

Type: Ionized
Formula: C₁₂H₁₃N₂O₄S-

SMILES:

S(=O)(=O)(NC(Cc1[nH]c2c(c1)cccc2)C(=O)[O-])C

InChI:

InChI=1/C12H14N2O4S/c1-19(17,18)14-11(12(15)16)7-9-6-8-4-2-3-5-10(8)13-9/h2-6,11,13-14H,7H2,1H3,(H,15,16)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3316 kcal/mol

Physical Properties
Molecular Weight: 281.312 g/mol	logS: -1.92748	SlogP: -0.62193	Reactive groups: 0

Topological Properties
Globularity: 0.148336	Sterimol/B1: 2.19239	Sterimol/B2: 2.93962	Sterimol/B3: 4.68623
Sterimol/B4: 6.23318	Sterimol/L: 13.1197

Surface and Volume Properties
Accessible surface: 459.769	Positive charged surface: 219.258	Negative charged surface: 237.634	Volume: 243.375
Hydrophobic surface: 283.285	Hydrophilic surface: 176.484

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02589739
OTAVA-ZINC05234891