MMsINC Database Search


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MMsINC code: MMs03069392

Type: Ionized
Formula: C₁₃H₁₅N₂O₂S-

SMILES:

S1c2nc(cn2C=C1CC(=O)[O-])C1CCCCC1

InChI:

InChI=1/C13H16N2O2S/c16-12(17)6-10-7-15-8-11(14-13(15)18-10)9-4-2-1-3-5-9/h7-9H,1-6H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8258 kcal/mol

Physical Properties
Molecular Weight: 263.341 g/mol	logS: -3.69626	SlogP: 1.9749	Reactive groups: 0

Topological Properties
Globularity: 0.0639331	Sterimol/B1: 2.55339	Sterimol/B2: 3.38091	Sterimol/B3: 4.06156
Sterimol/B4: 4.78295	Sterimol/L: 15.6244

Surface and Volume Properties
Accessible surface: 478.146	Positive charged surface: 278.817	Negative charged surface: 199.329	Volume: 243.5
Hydrophobic surface: 349.785	Hydrophilic surface: 128.361

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03069391
PUBCHEM-ZINC03748981