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ASINEX-ZINC01358301

MMsINC code: MMs00245136

Type: Tautomer
Formula: C₂₀H₂₂N₄S

SMILES:

S=C(Nc1ccc(cc1)C)N1CC(CCC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H22N4S/c1-14-8-10-16(11-9-14)21-20(25)24-12-4-5-15(13-24)19-22-17-6-2-3-7-18(17)23-19/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,21,25)(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6952 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 350.49 g/mol	logS: -5.75753	SlogP: 4.44772	Reactive groups: 0

Topological Properties
Globularity: 0.0517907	Sterimol/B1: 2.52792	Sterimol/B2: 3.62952	Sterimol/B3: 4.21545
Sterimol/B4: 7.28474	Sterimol/L: 19.3349

Surface and Volume Properties
Accessible surface: 614.952	Positive charged surface: 378.643	Negative charged surface: 236.309	Volume: 345
Hydrophobic surface: 522.951	Hydrophilic surface: 92.001

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00245135
ASINEX-ZINC01358301