MMsINC Database Search


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MMsINC code: MMs01140676

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

S1CCN(C(=O)Nc2ccc(cc2)CC)C1c1occc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1614 kcal/mol

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

Topological Properties
Globularity: 0.069751	Sterimol/B1: 2.49869	Sterimol/B2: 4.40427	Sterimol/B3: 4.86283
Sterimol/B4: 6.00284	Sterimol/L: 15.6979

Surface and Volume Properties
Accessible surface: 555.464	Positive charged surface: 342.534	Negative charged surface: 212.93	Volume: 291
Hydrophobic surface: 463.569	Hydrophilic surface: 91.895

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.