MMsINC Database Search


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MMsINC code: MMs00178138

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

s1cccc1CNC(=O)c1noc(c1)-c1ccc(cc1)C

InChI:

InChI=1/C16H14N2O2S/c1-11-4-6-12(7-5-11)15-9-14(18-20-15)16(19)17-10-13-3-2-8-21-13/h2-9H,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.403 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.77395	SlogP: 3.90792	Reactive groups: 0

Topological Properties
Globularity: 0.016229	Sterimol/B1: 3.31198	Sterimol/B2: 3.59035	Sterimol/B3: 3.90182
Sterimol/B4: 4.3962	Sterimol/L: 18.8599

Surface and Volume Properties
Accessible surface: 554.711	Positive charged surface: 275.35	Negative charged surface: 279.361	Volume: 280.375
Hydrophobic surface: 469.837	Hydrophilic surface: 84.874

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.