MMsINC Database Search


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

MMsINC code: MMs00090908

Type: Neutral
Formula: C₁₈H₁₉N₃OS

SMILES:

S(CC(=O)n1c2CCCCc2c2c1cccc2)c1nccn1C

InChI:

InChI=1/C18H19N3OS/c1-20-11-10-19-18(20)23-12-17(22)21-15-8-4-2-6-13(15)14-7-3-5-9-16(14)21/h2,4,6,8,10-11H,3,5,7,9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.03 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -4.96062	SlogP: 4.04524	Reactive groups: 0

Topological Properties
Globularity: 0.0164306	Sterimol/B1: 2.86887	Sterimol/B2: 2.94034	Sterimol/B3: 2.97267
Sterimol/B4: 8.39064	Sterimol/L: 16.3047

Surface and Volume Properties
Accessible surface: 564.776	Positive charged surface: 393.297	Negative charged surface: 166.283	Volume: 315.5
Hydrophobic surface: 472.538	Hydrophilic surface: 92.238

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.