MMsINC Database Search


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MMsINC code: MMs03431068

Type: Ionized
Formula: C₁₂H₁₃N₂O₃S-

SMILES:

SCCONC(C(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H14N2O3S/c15-12(16)11(14-17-5-6-18)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,11,13-14,18H,5-6H2,(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)=68.181 kcal/mol

Physical Properties
Molecular Weight: 265.313 g/mol	logS: -2.73302	SlogP: 0.5054	Reactive groups: 1

Topological Properties
Globularity: 0.340433	Sterimol/B1: 2.46356	Sterimol/B2: 5.44163	Sterimol/B3: 5.82072
Sterimol/B4: 6.0414	Sterimol/L: 11.021

Surface and Volume Properties
Accessible surface: 466.601	Positive charged surface: 254.6	Negative charged surface: 209.377	Volume: 237.75
Hydrophobic surface: 278.469	Hydrophilic surface: 188.132

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:

MMs03431067
PUBCHEM-ZINC05889662