MMsINC Database Search


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MMsINC code: MMs03073597

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

s1cccc1C(N1CCC(CC1)C(O)=O)c1ccncc1

InChI:

InChI=1/C16H18N2O2S/c19-16(20)13-5-9-18(10-6-13)15(14-2-1-11-21-14)12-3-7-17-8-4-12/h1-4,7-8,11,13,15H,5-6,9-10H2,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1166 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -1.87746	SlogP: 3.1246	Reactive groups: 0

Topological Properties
Globularity: 0.160754	Sterimol/B1: 2.2654	Sterimol/B2: 3.46609	Sterimol/B3: 4.11982
Sterimol/B4: 8.44398	Sterimol/L: 13.1931

Surface and Volume Properties
Accessible surface: 518.451	Positive charged surface: 351.721	Negative charged surface: 166.73	Volume: 286.25
Hydrophobic surface: 410.481	Hydrophilic surface: 107.97

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.