MMsINC Database Search


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MMsINC code: MMs00848121

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

s1c2cc(OCC)ccc2nc1C(=O)N1CCCC1

InChI:

InChI=1/C14H16N2O2S/c1-2-18-10-5-6-11-12(9-10)19-13(15-11)14(17)16-7-3-4-8-16/h5-6,9H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0667 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -2.87192	SlogP: 2.931	Reactive groups: 0

Topological Properties
Globularity: 0.0155661	Sterimol/B1: 2.68519	Sterimol/B2: 2.96948	Sterimol/B3: 3.815
Sterimol/B4: 5.15491	Sterimol/L: 17.0261

Surface and Volume Properties
Accessible surface: 514.112	Positive charged surface: 342.282	Negative charged surface: 171.83	Volume: 258.25
Hydrophobic surface: 426.394	Hydrophilic surface: 87.718

Pharmacophoric Properties
Hydrogen bond donors: 0	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.