MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02225585

Type: Ionized
Formula: C₁₃H₁₃N₂O₂S-

SMILES:

S1CCNC1(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C13H14N2O2S/c16-12(17)13(15-5-6-18-13)7-9-8-14-11-4-2-1-3-10(9)11/h1-4,8,14-15H,5-7H2,(H,16,17)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3901 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -2.92972	SlogP: 0.49297	Reactive groups: 0

Topological Properties
Globularity: 0.0937849	Sterimol/B1: 2.55885	Sterimol/B2: 3.01378	Sterimol/B3: 3.86693
Sterimol/B4: 6.82934	Sterimol/L: 11.9945

Surface and Volume Properties
Accessible surface: 439.766	Positive charged surface: 257.253	Negative charged surface: 179.361	Volume: 238.875
Hydrophobic surface: 287.444	Hydrophilic surface: 152.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02225584
NCID-ZINC01563837