MMsINC Database Search


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MMsINC code: MMs03002500

Type: Neutral
Formula: C₁₆H₁₅NO₂S

SMILES:

S(CC(=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/h1-11,17,19H,12H2/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4195 kcal/mol

Physical Properties
Molecular Weight: 285.367 g/mol	logS: -4.56429	SlogP: 3.8593	Reactive groups: 1

Topological Properties
Globularity: 0.0163658	Sterimol/B1: 2.76502	Sterimol/B2: 2.898	Sterimol/B3: 3.3465
Sterimol/B4: 4.16577	Sterimol/L: 18.9163

Surface and Volume Properties
Accessible surface: 542.461	Positive charged surface: 294.58	Negative charged surface: 247.881	Volume: 271.5
Hydrophobic surface: 441.251	Hydrophilic surface: 101.21

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs03002502 PUBCHEM-ZINC03156212	MMs03002503 PUBCHEM-ZINC03156212	MMs03002504 PUBCHEM-ZINC03156212
MMs03002501 PUBCHEM-ZINC03156212