MMsINC Database Search


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MMsINC code: MMs01316087

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S1CCN=C1NC(=O)c1ccccc1OCc1ccccc1

InChI:

InChI=1/C17H16N2O2S/c20-16(19-17-18-10-11-22-17)14-8-4-5-9-15(14)21-12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2256 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -5.02805	SlogP: 3.3646	Reactive groups: 0

Topological Properties
Globularity: 0.0636007	Sterimol/B1: 2.48309	Sterimol/B2: 3.61705	Sterimol/B3: 3.61996
Sterimol/B4: 9.86442	Sterimol/L: 14.0377

Surface and Volume Properties
Accessible surface: 568.52	Positive charged surface: 349.358	Negative charged surface: 219.162	Volume: 296.375
Hydrophobic surface: 465.425	Hydrophilic surface: 103.095

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.