MMsINC Database Search


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MMsINC code: MMs00062392

Type: Neutral
Formula: C₁₆H₁₈N₂OS

SMILES:

S(Cc1ccccc1)C(C(=O)NCc1ncccc1)C

InChI:

InChI=1/C16H18N2OS/c1-13(20-12-14-7-3-2-4-8-14)16(19)18-11-15-9-5-6-10-17-15/h2-10,13H,11-12H2,1H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0168 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -3.51278	SlogP: 3.5525	Reactive groups: 0

Topological Properties
Globularity: 0.0380305	Sterimol/B1: 2.1688	Sterimol/B2: 2.35218	Sterimol/B3: 4.46106
Sterimol/B4: 6.07584	Sterimol/L: 18.7537

Surface and Volume Properties
Accessible surface: 567.877	Positive charged surface: 348.191	Negative charged surface: 219.686	Volume: 287.125
Hydrophobic surface: 463.012	Hydrophilic surface: 104.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.