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MMsINC code: MMs02316378

Type: Tautomer
Formula: C₁₀H₈ClN₇S

SMILES:

Clc1nc(Sc2nc(nc3[nH]cnc23)N)c(cn1)C

InChI:

InChI=1/C10H8ClN7S/c1-4-2-13-9(11)17-7(4)19-8-5-6(15-3-14-5)16-10(12)18-8/h2-3H,1H3,(H3,12,14,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7671 kcal/mol

Physical Properties
Molecular Weight: 293.742 g/mol	logS: -5.6617	SlogP: 1.83812	Reactive groups: 1

Topological Properties
Globularity: 0.00592484	Sterimol/B1: 2.18637	Sterimol/B2: 2.45462	Sterimol/B3: 2.51201
Sterimol/B4: 7.76514	Sterimol/L: 13.2705

Surface and Volume Properties
Accessible surface: 454.527	Positive charged surface: 287.506	Negative charged surface: 167.02	Volume: 234.375
Hydrophobic surface: 252.767	Hydrophilic surface: 201.76

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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:

MMs02316377
NCID-ZINC01682714