MMsINC Database Search


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

MMsINC code: MMs01704469

Type: Neutral
Formula: C₂₁H₂₁N₅S

SMILES:

S(Cc1cn(nc1-c1ccccc1)-c1ccccc1)c1nncn1C(C)C

InChI:

InChI=1/C21H21N5S/c1-16(2)25-15-22-23-21(25)27-14-18-13-26(19-11-7-4-8-12-19)24-20(18)17-9-5-3-6-10-17/h3-13,15-16H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1227 kcal/mol

Physical Properties
Molecular Weight: 375.5 g/mol	logS: -6.47194	SlogP: 5.3659	Reactive groups: 0

Topological Properties
Globularity: 0.0676553	Sterimol/B1: 2.46667	Sterimol/B2: 5.12018	Sterimol/B3: 5.84925
Sterimol/B4: 8.15374	Sterimol/L: 16.8853

Surface and Volume Properties
Accessible surface: 666.372	Positive charged surface: 363.982	Negative charged surface: 302.391	Volume: 371.25
Hydrophobic surface: 528.346	Hydrophilic surface: 138.026

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.