MMsINC Database Search


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MMsINC code: MMs00113803

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

S1CCN=C1NC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H16N2OS/c20-16(19-17-18-11-12-21-17)15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6086 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -4.9137	SlogP: 3.0375	Reactive groups: 0

Topological Properties
Globularity: 0.165987	Sterimol/B1: 2.1935	Sterimol/B2: 3.65207	Sterimol/B3: 4.31928
Sterimol/B4: 9.10135	Sterimol/L: 13.3079

Surface and Volume Properties
Accessible surface: 533.675	Positive charged surface: 326.379	Negative charged surface: 207.297	Volume: 285.875
Hydrophobic surface: 445.412	Hydrophilic surface: 88.263

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.