MMsINC Database Search


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MMsINC code: MMs01471665

Type: Neutral
Formula: C₁₇H₁₇ClN₆O₂S

SMILES:

Clc1ccc(nc1)NC(=O)C(Sc1nnnn1-c1cc(ccc1OC)C)C

InChI:

InChI=1/C17H17ClN6O2S/c1-10-4-6-14(26-3)13(8-10)24-17(21-22-23-24)27-11(2)16(25)20-15-7-5-12(18)9-19-15/h4-9,11H,1-3H3,(H,19,20,25)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.945 kcal/mol

Physical Properties
Molecular Weight: 404.882 g/mol	logS: -5.31182	SlogP: 3.14702	Reactive groups: 0

Topological Properties
Globularity: 0.083291	Sterimol/B1: 2.25468	Sterimol/B2: 3.1321	Sterimol/B3: 5.39223
Sterimol/B4: 8.62889	Sterimol/L: 18.6607

Surface and Volume Properties
Accessible surface: 663.19	Positive charged surface: 362.755	Negative charged surface: 265.866	Volume: 350.75
Hydrophobic surface: 534.406	Hydrophilic surface: 128.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.