MMsINC Database Search


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MMsINC code: MMs01121937

Type: Tautomer
Formula: C₂₀H₁₉N₃S

SMILES:

s1ccc(C)c1-c1nc2n(C=CC=C2)c1Nc1c(cccc1C)C

InChI:

InChI=1/C20H19N3S/c1-13-7-6-8-14(2)17(13)22-20-18(19-15(3)10-12-24-19)21-16-9-4-5-11-23(16)20/h4-12,22H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.416 kcal/mol

Physical Properties
Molecular Weight: 333.459 g/mol	logS: -5.04644	SlogP: 5.77796	Reactive groups: 0

Topological Properties
Globularity: 0.177995	Sterimol/B1: 2.58818	Sterimol/B2: 3.36853	Sterimol/B3: 5.8855
Sterimol/B4: 8.60485	Sterimol/L: 13.5808

Surface and Volume Properties
Accessible surface: 546.612	Positive charged surface: 303.31	Negative charged surface: 243.302	Volume: 328.625
Hydrophobic surface: 533.493	Hydrophilic surface: 13.119

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:

Parent related molecule:

MMs01121936
COMGENEX-ZINC00320412