MMsINC Database Search


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

MMsINC code: MMs00043410

Type: Neutral
Formula: C₁₅H₂₀N₂O₂S

SMILES:

S1CC(NC12CCN(CC2)Cc1ccccc1)C(O)=O

InChI:

InChI=1/C15H20N2O2S/c18-14(19)13-11-20-15(16-13)6-8-17(9-7-15)10-12-4-2-1-3-5-12/h1-5,13,16H,6-11H2,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7061 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -2.76817	SlogP: 2.0347	Reactive groups: 0

Topological Properties
Globularity: 0.106422	Sterimol/B1: 3.21434	Sterimol/B2: 3.63729	Sterimol/B3: 4.33528
Sterimol/B4: 5.72027	Sterimol/L: 14.9704

Surface and Volume Properties
Accessible surface: 515.843	Positive charged surface: 331.589	Negative charged surface: 184.254	Volume: 279
Hydrophobic surface: 372.386	Hydrophilic surface: 143.457

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.