MMsINC Database Search


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MMsINC code: MMs03002504

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)=83.3365 kcal/mol

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

Topological Properties
Globularity: 0.0840597	Sterimol/B1: 2.48787	Sterimol/B2: 3.75683	Sterimol/B3: 4.04406
Sterimol/B4: 8.56646	Sterimol/L: 14.183

Surface and Volume Properties
Accessible surface: 534.095	Positive charged surface: 286.98	Negative charged surface: 247.115	Volume: 273
Hydrophobic surface: 430.801	Hydrophilic surface: 103.294

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