MMsINC Database Search


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MMsINC code: MMs00123004

Type: Tautomer
Formula: C₂₀H₂₃N₃S

SMILES:

S\1C=C(N(CCCN(C)C)/C/1=N\c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H23N3S/c1-22(2)14-9-15-23-19(17-10-5-3-6-11-17)16-24-20(23)21-18-12-7-4-8-13-18/h3-8,10-13,16H,9,14-15H2,1-2H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.715 kcal/mol

Physical Properties
Molecular Weight: 337.491 g/mol	logS: -4.3824	SlogP: 4.6732	Reactive groups: 0

Topological Properties
Globularity: 0.247933	Sterimol/B1: 2.34654	Sterimol/B2: 4.18942	Sterimol/B3: 4.55212
Sterimol/B4: 9.38914	Sterimol/L: 12.2761

Surface and Volume Properties
Accessible surface: 565.613	Positive charged surface: 351.84	Negative charged surface: 213.773	Volume: 340.75
Hydrophobic surface: 493.263	Hydrophilic surface: 72.35

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00123003
ASINEX-ZINC00352773