MMsINC Database Search


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MMsINC code: MMs02378326

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4047 kcal/mol

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

Topological Properties
Globularity: 0.0820271	Sterimol/B1: 2.60629	Sterimol/B2: 3.32043	Sterimol/B3: 3.84222
Sterimol/B4: 6.0157	Sterimol/L: 13.5508

Surface and Volume Properties
Accessible surface: 444.762	Positive charged surface: 265.237	Negative charged surface: 175.663	Volume: 238.5
Hydrophobic surface: 299.073	Hydrophilic surface: 145.689

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:

MMs02378325
NCID-ZINC02028246