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MMsINC code: MMs03431067

Type: Neutral
Formula: C₁₂H₁₄N₂O₃S

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)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4339 kcal/mol

Physical Properties
Molecular Weight: 266.321 g/mol	logS: -2.47257	SlogP: 1.8401	Reactive groups: 1

Topological Properties
Globularity: 0.0618224	Sterimol/B1: 3.00707	Sterimol/B2: 3.59855	Sterimol/B3: 4.07056
Sterimol/B4: 4.75532	Sterimol/L: 15.2472

Surface and Volume Properties
Accessible surface: 487.131	Positive charged surface: 288.552	Negative charged surface: 194.148	Volume: 243.25
Hydrophobic surface: 286.028	Hydrophilic surface: 201.103

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03431068
PUBCHEM-ZINC05889662