MMsINC Database Search


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MMsINC code: MMs03701846

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

S1CCC(=O)N(Cc2ccncc2)C1c1ccccc1OC

InChI:

InChI=1/C17H18N2O2S/c1-21-15-5-3-2-4-14(15)17-19(16(20)8-11-22-17)12-13-6-9-18-10-7-13/h2-7,9-10,17H,8,11-12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6765 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -2.88853	SlogP: 3.6164	Reactive groups: 0

Topological Properties
Globularity: 0.330133	Sterimol/B1: 2.54105	Sterimol/B2: 4.56617	Sterimol/B3: 6.4921
Sterimol/B4: 7.01546	Sterimol/L: 12.2088

Surface and Volume Properties
Accessible surface: 525.622	Positive charged surface: 371.659	Negative charged surface: 153.963	Volume: 299.25
Hydrophobic surface: 449.909	Hydrophilic surface: 75.713

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.