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MMsINC code: MMs00265920

Type: Neutral
Formula: C₁₃H₁₄N₂O₄S

SMILES:

S(=O)(=O)(NCCCC(O)=O)c1c2ncccc2ccc1

InChI:

InChI=1/C13H14N2O4S/c16-12(17)7-3-9-15-20(18,19)11-6-1-4-10-5-2-8-14-13(10)11/h1-2,4-6,8,15H,3,7,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8359 kcal/mol

Physical Properties
Molecular Weight: 294.331 g/mol	logS: -1.89093	SlogP: 1.3779	Reactive groups: 0

Topological Properties
Globularity: 0.0828395	Sterimol/B1: 2.097	Sterimol/B2: 4.48638	Sterimol/B3: 5.12293
Sterimol/B4: 6.38411	Sterimol/L: 14.2444

Surface and Volume Properties
Accessible surface: 488.715	Positive charged surface: 274.467	Negative charged surface: 208.713	Volume: 252.125
Hydrophobic surface: 299.477	Hydrophilic surface: 189.238

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00265921
ASINEX-ZINC02229691