MMsINC Database Search


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MMsINC code: MMs03002501

Type: Tautomer
Formula: C₁₆H₁₅NO₂S

SMILES:

S(C/C(/O)=C/C(=O)Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C16H15NO2S/c18-14(12-20-15-9-5-2-6-10-15)11-16(19)17-13-7-3-1-4-8-13/h1-11,18H,12H2,(H,17,19)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6565 kcal/mol

Physical Properties
Molecular Weight: 285.367 g/mol	logS: -4.58261	SlogP: 3.8593	Reactive groups: 0

Topological Properties
Globularity: 0.0304185	Sterimol/B1: 2.86361	Sterimol/B2: 3.46677	Sterimol/B3: 3.79194
Sterimol/B4: 4.27891	Sterimol/L: 18.802

Surface and Volume Properties
Accessible surface: 545.553	Positive charged surface: 294.672	Negative charged surface: 250.881	Volume: 272.5
Hydrophobic surface: 427.993	Hydrophilic surface: 117.56

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

search links for this molecule:

Parent related molecule:

MMs03002500
PUBCHEM-ZINC03156212