MMsINC Database Search


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MMsINC code: MMs00861735

Type: Neutral
Formula: C₁₆H₁₂N₂O₂S

SMILES:

S1CC(=O)N(C12c1c(NC2=O)cccc1)c1ccccc1

InChI:

InChI=1/C16H12N2O2S/c19-14-10-21-16(18(14)11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-15(16)20/h1-9H,10H2,(H,17,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.81 kcal/mol

Physical Properties
Molecular Weight: 296.35 g/mol	logS: -4.79649	SlogP: 2.883	Reactive groups: 0

Topological Properties
Globularity: 0.465116	Sterimol/B1: 2.55486	Sterimol/B2: 4.08872	Sterimol/B3: 4.0939
Sterimol/B4: 8.64069	Sterimol/L: 11.105

Surface and Volume Properties
Accessible surface: 474.931	Positive charged surface: 257.615	Negative charged surface: 217.316	Volume: 264.875
Hydrophobic surface: 342.887	Hydrophilic surface: 132.044

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.