MMsINC Database Search


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MMsINC code: MMs00318464

Type: Tautomer
Formula: C₁₇H₂₅N₅S₂

SMILES:

s1c2c(nc1N1CCN(CC1)C(=S)NCCCN(C)C)cccc2

InChI:

InChI=1/C17H25N5S2/c1-20(2)9-5-8-18-16(23)21-10-12-22(13-11-21)17-19-14-6-3-4-7-15(14)24-17/h3-4,6-7H,5,8-13H2,1-2H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.152 kcal/mol

Physical Properties
Molecular Weight: 363.554 g/mol	logS: -4.20902	SlogP: 2.2445	Reactive groups: 0

Topological Properties
Globularity: 0.0377257	Sterimol/B1: 2.32863	Sterimol/B2: 3.53323	Sterimol/B3: 4.28054
Sterimol/B4: 8.13691	Sterimol/L: 20.3446

Surface and Volume Properties
Accessible surface: 651.776	Positive charged surface: 472.663	Negative charged surface: 179.112	Volume: 351.75
Hydrophobic surface: 545.172	Hydrophilic surface: 106.604

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00318463
ASINEX-ZINC04216718