MMsINC Database Search


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MMsINC code: MMs01923230

Type: Neutral
Formula: C₁₇H₁₇ClN₆O₂S

SMILES:

Clc1cc(OC)c(NC(=O)CSc2nnc(n2N)-c2ccncc2)cc1C

InChI:

InChI=1/C17H17ClN6O2S/c1-10-7-13(14(26-2)8-12(10)18)21-15(25)9-27-17-23-22-16(24(17)19)11-3-5-20-6-4-11/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)=113.823 kcal/mol

Physical Properties
Molecular Weight: 404.882 g/mol	logS: -5.95554	SlogP: 2.75512	Reactive groups: 0

Topological Properties
Globularity: 0.0143906	Sterimol/B1: 2.05822	Sterimol/B2: 2.54685	Sterimol/B3: 3.45999
Sterimol/B4: 8.83665	Sterimol/L: 20.8985

Surface and Volume Properties
Accessible surface: 657.993	Positive charged surface: 407.653	Negative charged surface: 250.34	Volume: 350.375
Hydrophobic surface: 471.962	Hydrophilic surface: 186.031

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.