MMsINC Database Search


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MMsINC code: MMs00881837

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

s1cccc1-c1onc(c1)C(=O)N1C(CCCC1C)C

InChI:

InChI=1/C15H18N2O2S/c1-10-5-3-6-11(2)17(10)15(18)12-9-13(19-16-12)14-7-4-8-20-14/h4,7-11H,3,5-6H2,1-2H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.236 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -3.65059	SlogP: 3.8062	Reactive groups: 0

Topological Properties
Globularity: 0.0585677	Sterimol/B1: 2.29711	Sterimol/B2: 2.62341	Sterimol/B3: 4.94696
Sterimol/B4: 6.09519	Sterimol/L: 15.6413

Surface and Volume Properties
Accessible surface: 505.055	Positive charged surface: 294.884	Negative charged surface: 210.171	Volume: 272.25
Hydrophobic surface: 432.918	Hydrophilic surface: 72.137

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.