MMsINC Database Search


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MMsINC code: MMs01746658

Type: Tautomer
Formula: C₁₈H₁₆N₆S

SMILES:

S(Cc1[nH]c2c(n1)cccc2)c1nnc(n1CC=C)-c1ncccc1

InChI:

InChI=1/C18H16N6S/c1-2-11-24-17(15-9-5-6-10-19-15)22-23-18(24)25-12-16-20-13-7-3-4-8-14(13)21-16/h2-10H,1,11-12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4895 kcal/mol

Physical Properties
Molecular Weight: 348.434 g/mol	logS: -5.4125	SlogP: 4.2275	Reactive groups: 0

Topological Properties
Globularity: 0.0379753	Sterimol/B1: 2.18846	Sterimol/B2: 3.24006	Sterimol/B3: 4.31627
Sterimol/B4: 7.55387	Sterimol/L: 19.6669

Surface and Volume Properties
Accessible surface: 617.742	Positive charged surface: 364.305	Negative charged surface: 253.436	Volume: 327.125
Hydrophobic surface: 444.33	Hydrophilic surface: 173.412

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

Parent related molecule:

MMs01746657
IBS-ZINC00526887