MMsINC Database Search


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MMsINC code: MMs00997957

Type: Neutral
Formula: C₁₅H₁₄N₂O₂S

SMILES:

S(CC(=O)NCC(=O)c1ccccc1)c1ncccc1

InChI:

InChI=1/C15H14N2O2S/c18-13(12-6-2-1-3-7-12)10-17-14(19)11-20-15-8-4-5-9-16-15/h1-9H,10-11H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4787 kcal/mol

Physical Properties
Molecular Weight: 286.355 g/mol	logS: -3.73122	SlogP: 2.1728	Reactive groups: 0

Topological Properties
Globularity: 0.00368683	Sterimol/B1: 2.3737	Sterimol/B2: 2.37674	Sterimol/B3: 3.57644
Sterimol/B4: 4.27816	Sterimol/L: 19.0909

Surface and Volume Properties
Accessible surface: 544.875	Positive charged surface: 315.595	Negative charged surface: 229.28	Volume: 272.375
Hydrophobic surface: 414.466	Hydrophilic surface: 130.409

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.