MMsINC Database Search


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

MMsINC code: MMs02983977

Type: Neutral
Formula: C₂₀H₂₁N₃OS

SMILES:

S=C(Nc1c(cccc1C)C)N(Cc1cccnc1)Cc1occc1

InChI:

InChI=1/C20H21N3OS/c1-15-6-3-7-16(2)19(15)22-20(25)23(14-18-9-5-11-24-18)13-17-8-4-10-21-12-17/h3-12H,13-14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.131 kcal/mol

Physical Properties
Molecular Weight: 351.474 g/mol	logS: -5.12595	SlogP: 5.22344	Reactive groups: 0

Topological Properties
Globularity: 0.223439	Sterimol/B1: 2.25044	Sterimol/B2: 6.10346	Sterimol/B3: 6.60589
Sterimol/B4: 7.14804	Sterimol/L: 14.1837

Surface and Volume Properties
Accessible surface: 590.073	Positive charged surface: 342.346	Negative charged surface: 247.727	Volume: 345.375
Hydrophobic surface: 526.998	Hydrophilic surface: 63.075

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.