MMsINC Database Search


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MMsINC code: MMs01856569

Type: Neutral
Formula: C₁₇H₁₇ClN₆O₂S

SMILES:

Clc1cc(OC)c(NC(=O)CSc2nnc(n2N)-c2ncccc2)cc1C

InChI:

InChI=1/C17H17ClN6O2S/c1-10-7-13(14(26-2)8-11(10)18)21-15(25)9-27-17-23-22-16(24(17)19)12-5-3-4-6-20-12/h3-8H,9,19H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.039 kcal/mol

Physical Properties
Molecular Weight: 404.882 g/mol	logS: -5.92434	SlogP: 2.75512	Reactive groups: 0

Topological Properties
Globularity: 0.0101301	Sterimol/B1: 2.05488	Sterimol/B2: 2.54058	Sterimol/B3: 3.43088
Sterimol/B4: 8.8716	Sterimol/L: 21.5908

Surface and Volume Properties
Accessible surface: 663.924	Positive charged surface: 403.737	Negative charged surface: 260.188	Volume: 351.625
Hydrophobic surface: 481.487	Hydrophilic surface: 182.437

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.