MMsINC Database Search


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MMsINC code: MMs00074006

Type: Tautomer
Formula: C₂₀H₁₇N₃S

SMILES:

S(Cc1ccccc1)c1nc2c(n1Cc1ncccc1)cccc2

InChI:

InChI=1/C20H17N3S/c1-2-8-16(9-3-1)15-24-20-22-18-11-4-5-12-19(18)23(20)14-17-10-6-7-13-21-17/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.529 kcal/mol

Physical Properties
Molecular Weight: 331.443 g/mol	logS: -5.75231	SlogP: 5.3047	Reactive groups: 0

Topological Properties
Globularity: 0.0901318	Sterimol/B1: 3.49431	Sterimol/B2: 3.56474	Sterimol/B3: 5.82885
Sterimol/B4: 6.35765	Sterimol/L: 15.8243

Surface and Volume Properties
Accessible surface: 603.384	Positive charged surface: 361.673	Negative charged surface: 241.71	Volume: 324.25
Hydrophobic surface: 548.726	Hydrophilic surface: 54.658

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Parent related molecule:

MMs00074005
ASINEX-ZINC00095089