MMsINC Database Search


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MMsINC code: MMs01079230

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

s1cccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NCC=C

InChI:

InChI=1/C17H16N2O2S/c1-2-10-18-17(21)15(12-14-9-6-11-22-14)19-16(20)13-7-4-3-5-8-13/h2-9,11-12H,1,10H2,(H,18,21)(H,19,20)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.873 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.34575	SlogP: 2.8212	Reactive groups: 0

Topological Properties
Globularity: 0.0499248	Sterimol/B1: 2.66326	Sterimol/B2: 3.31767	Sterimol/B3: 3.77754
Sterimol/B4: 8.54309	Sterimol/L: 16.5998

Surface and Volume Properties
Accessible surface: 563.27	Positive charged surface: 293.877	Negative charged surface: 269.393	Volume: 298.75
Hydrophobic surface: 435.834	Hydrophilic surface: 127.436

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

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Ions/Tautomers related molecules: no related molecules available.