MMsINC Database Search


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

MMsINC code: MMs01804331

Type: Neutral
Formula: C₁₈H₁₇N₃S

SMILES:

S=C(Nc1cc2c(nc(cc2)C)cc1)NCc1ccccc1

InChI:

InChI=1/C18H17N3S/c1-13-7-8-15-11-16(9-10-17(15)20-13)21-18(22)19-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9154 kcal/mol

Physical Properties
Molecular Weight: 307.421 g/mol	logS: -5.31466	SlogP: 4.29622	Reactive groups: 0

Topological Properties
Globularity: 0.0252715	Sterimol/B1: 3.26082	Sterimol/B2: 3.46423	Sterimol/B3: 3.93331
Sterimol/B4: 4.48563	Sterimol/L: 19.2465

Surface and Volume Properties
Accessible surface: 580.521	Positive charged surface: 330.975	Negative charged surface: 243.581	Volume: 302.25
Hydrophobic surface: 471.497	Hydrophilic surface: 109.024

Pharmacophoric Properties
Hydrogen bond donors: 2	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.