MMsINC Database Search


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MMsINC code: MMs01168347

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

S1CCN(C(=O)Nc2c(cccc2C)C)C1c1occc1

InChI:

InChI=1/C16H18N2O2S/c1-11-5-3-6-12(2)14(11)17-16(19)18-8-10-21-15(18)13-7-4-9-20-13/h3-7,9,15H,8,10H2,1-2H3,(H,17,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6858 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -4.18406	SlogP: 4.27144	Reactive groups: 0

Topological Properties
Globularity: 0.146883	Sterimol/B1: 3.01004	Sterimol/B2: 3.28465	Sterimol/B3: 4.45812
Sterimol/B4: 6.91006	Sterimol/L: 12.854

Surface and Volume Properties
Accessible surface: 522.623	Positive charged surface: 309.074	Negative charged surface: 213.548	Volume: 290.5
Hydrophobic surface: 453.934	Hydrophilic surface: 68.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.