MMsINC Database Search


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

MMsINC code: MMs03448161

Type: Neutral
Formula: C₂₀H₂₃N₃OS

SMILES:

S\1CC(O)(N(CC=C)/C/1=N/Cc1cccnc1)c1ccc(cc1)CC

InChI:

InChI=1/C20H23N3OS/c1-3-12-23-19(22-14-17-6-5-11-21-13-17)25-15-20(23,24)18-9-7-16(4-2)8-10-18/h3,5-11,13,24H,1,4,12,14-15H2,2H3/b22-19+/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.878 kcal/mol

Physical Properties
Molecular Weight: 353.49 g/mol	logS: -4.56502	SlogP: 4.15797	Reactive groups: 0

Topological Properties
Globularity: 0.101386	Sterimol/B1: 2.68545	Sterimol/B2: 4.51936	Sterimol/B3: 5.24916
Sterimol/B4: 6.87373	Sterimol/L: 17.7371

Surface and Volume Properties
Accessible surface: 617.74	Positive charged surface: 383.496	Negative charged surface: 234.244	Volume: 351.125
Hydrophobic surface: 448.133	Hydrophilic surface: 169.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.