MMsINC Database Search


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MMsINC code: MMs01148275

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

S1CCN(C(=O)Nc2cc(ccc2)CC)C1c1occc1

InChI:

InChI=1/C16H18N2O2S/c1-2-12-5-3-6-13(11-12)17-16(19)18-8-10-21-15(18)14-7-4-9-20-14/h3-7,9,11,15H,2,8,10H2,1H3,(H,17,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9172 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -4.85226	SlogP: 4.21697	Reactive groups: 0

Topological Properties
Globularity: 0.113495	Sterimol/B1: 3.19232	Sterimol/B2: 4.19058	Sterimol/B3: 4.68165
Sterimol/B4: 6.5355	Sterimol/L: 13.5176

Surface and Volume Properties
Accessible surface: 542.748	Positive charged surface: 336.376	Negative charged surface: 206.372	Volume: 289.625
Hydrophobic surface: 453.583	Hydrophilic surface: 89.165

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.