MMsINC Database Search


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

MMsINC code: MMs02700462

Type: Neutral
Formula: C₁₉H₁₇N₃S

SMILES:

s1cccc1CNc1cc2ncn(c2cc1)-c1ccc(cc1)C

InChI:

InChI=1/C19H17N3S/c1-14-4-7-16(8-5-14)22-13-21-18-11-15(6-9-19(18)22)20-12-17-3-2-10-23-17/h2-11,13,20H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5161 kcal/mol

Physical Properties
Molecular Weight: 319.432 g/mol	logS: -5.3674	SlogP: 5.27392	Reactive groups: 0

Topological Properties
Globularity: 0.0303411	Sterimol/B1: 2.52794	Sterimol/B2: 3.26676	Sterimol/B3: 3.91353
Sterimol/B4: 6.62238	Sterimol/L: 19.446

Surface and Volume Properties
Accessible surface: 588.867	Positive charged surface: 321.271	Negative charged surface: 267.596	Volume: 314.25
Hydrophobic surface: 539.425	Hydrophilic surface: 49.442

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