MMsINC Database Search


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MMsINC code: MMs01148276

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1918 kcal/mol

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

Topological Properties
Globularity: 0.0776903	Sterimol/B1: 2.45786	Sterimol/B2: 4.06896	Sterimol/B3: 4.81984
Sterimol/B4: 7.06556	Sterimol/L: 13.6161

Surface and Volume Properties
Accessible surface: 544.531	Positive charged surface: 332.919	Negative charged surface: 211.611	Volume: 289.625
Hydrophobic surface: 447.659	Hydrophilic surface: 96.872

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.