MMsINC Database Search


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MMsINC code: MMs01326312

Type: Tautomer
Formula: C₁₆H₁₆ClN₅S₂

SMILES:

Clc1cc2N(CN3CCN(CC3)c3ncccn3)C(Sc2cc1)=S

InChI:

InChI=1/C16H16ClN5S2/c17-12-2-3-14-13(10-12)22(16(23)24-14)11-20-6-8-21(9-7-20)15-18-4-1-5-19-15/h1-5,10H,6-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.555 kcal/mol

Physical Properties
Molecular Weight: 377.924 g/mol	logS: -5.29624	SlogP: 3.1067	Reactive groups: 0

Topological Properties
Globularity: 0.107601	Sterimol/B1: 2.85851	Sterimol/B2: 4.77067	Sterimol/B3: 5.10758
Sterimol/B4: 7.06028	Sterimol/L: 15.8332

Surface and Volume Properties
Accessible surface: 587.575	Positive charged surface: 339.202	Negative charged surface: 248.373	Volume: 326.875
Hydrophobic surface: 440.038	Hydrophilic surface: 147.537

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01326311
ENAMINE-ZINC03243615