MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01145752

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

S1CCN(C(=O)Nc2ccc(cc2C)C)C1c1occc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2834 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -4.49751	SlogP: 4.27144	Reactive groups: 0

Topological Properties
Globularity: 0.0481483	Sterimol/B1: 3.1393	Sterimol/B2: 3.26218	Sterimol/B3: 4.35403
Sterimol/B4: 6.37737	Sterimol/L: 14.3781

Surface and Volume Properties
Accessible surface: 543.473	Positive charged surface: 320.113	Negative charged surface: 223.36	Volume: 290.5
Hydrophobic surface: 475.043	Hydrophilic surface: 68.43

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.