MMsINC Database Search


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MMsINC code: MMs00878147

Type: Neutral
Formula: C₁₇H₁₄N₂O₂S

SMILES:

s1cccc1-c1onc(c1)C(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C17H14N2O2S/c20-17(14-10-15(21-18-14)16-6-3-9-22-16)19-8-7-12-4-1-2-5-13(12)11-19/h1-6,9-10H,7-8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0991 kcal/mol

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -4.19379	SlogP: 3.86797	Reactive groups: 0

Topological Properties
Globularity: 0.0369084	Sterimol/B1: 2.29613	Sterimol/B2: 3.37007	Sterimol/B3: 4.33406
Sterimol/B4: 6.4698	Sterimol/L: 16.8504

Surface and Volume Properties
Accessible surface: 539.51	Positive charged surface: 285.122	Negative charged surface: 254.389	Volume: 284.625
Hydrophobic surface: 485.161	Hydrophilic surface: 54.349

Pharmacophoric Properties
Hydrogen bond donors: 0	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.