MMsINC Database Search


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MMsINC code: MMs03625230

Type: Neutral
Formula: C₁₆H₁₄N₂O₃S

SMILES:

S1\C(=C\c2ccc(OC)cc2)\C(=O)N=C1NCc1occc1

InChI:

InChI=1/C16H14N2O3S/c1-20-12-6-4-11(5-7-12)9-14-15(19)18-16(22-14)17-10-13-3-2-8-21-13/h2-9H,10H2,1H3,(H,17,18,19)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4742 kcal/mol

Physical Properties
Molecular Weight: 314.365 g/mol	logS: -4.75528	SlogP: 3.3147	Reactive groups: 0

Topological Properties
Globularity: 0.0244392	Sterimol/B1: 2.51432	Sterimol/B2: 2.78346	Sterimol/B3: 3.6667
Sterimol/B4: 5.23954	Sterimol/L: 19.6709

Surface and Volume Properties
Accessible surface: 566.304	Positive charged surface: 324.079	Negative charged surface: 242.225	Volume: 288.125
Hydrophobic surface: 420.353	Hydrophilic surface: 145.951

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.