MMsINC Database Search


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MMsINC code: MMs00261120

Type: Tautomer
Formula: C₂₅H₂₅N₃S

SMILES:

S(CCN1CCCCC1)c1nc(cc(-c2ccccc2)c1C#N)-c1ccccc1

InChI:

InChI=1/C25H25N3S/c26-19-23-22(20-10-4-1-5-11-20)18-24(21-12-6-2-7-13-21)27-25(23)29-17-16-28-14-8-3-9-15-28/h1-2,4-7,10-13,18H,3,8-9,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9277 kcal/mol

Physical Properties
Molecular Weight: 399.562 g/mol	logS: -7.28393	SlogP: 5.86528	Reactive groups: 0

Topological Properties
Globularity: 0.0316877	Sterimol/B1: 3.08598	Sterimol/B2: 3.29633	Sterimol/B3: 4.27054
Sterimol/B4: 9.44204	Sterimol/L: 19.0017

Surface and Volume Properties
Accessible surface: 699.919	Positive charged surface: 418.884	Negative charged surface: 271.715	Volume: 406
Hydrophobic surface: 600.002	Hydrophilic surface: 99.917

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00261119
ASINEX-ZINC02051504