MMsINC Database Search


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MMsINC code: MMs02845582

Type: Ionized
Formula: C₁₆H₁₂NO₂S-

SMILES:

s1c2c(nc1-c1ccccc1)cc(cc2)C(C(=O)[O-])C

InChI:

InChI=1/C16H13NO2S/c1-10(16(18)19)12-7-8-14-13(9-12)17-15(20-14)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3578 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -5.24874	SlogP: 2.8167	Reactive groups: 0

Topological Properties
Globularity: 0.0340717	Sterimol/B1: 2.39617	Sterimol/B2: 3.60686	Sterimol/B3: 5.13325
Sterimol/B4: 5.28625	Sterimol/L: 16.1103

Surface and Volume Properties
Accessible surface: 498.516	Positive charged surface: 247.906	Negative charged surface: 250.609	Volume: 262.625
Hydrophobic surface: 380.12	Hydrophilic surface: 118.396

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02845581
PUBCHEM-ZINC02005046