MMsINC Database Search


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MMsINC code: MMs01479867

Type: Neutral
Formula: C₁₇H₁₆ClN₅OS

SMILES:

Clc1ccc(nc1)NC(=O)C(Sc1nnc(n1C)-c1ccccc1)C

InChI:

InChI=1/C17H16ClN5OS/c1-11(16(24)20-14-9-8-13(18)10-19-14)25-17-22-21-15(23(17)2)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20,24)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6094 kcal/mol

Physical Properties
Molecular Weight: 373.868 g/mol	logS: -6.29724	SlogP: 4.009	Reactive groups: 0

Topological Properties
Globularity: 0.0230955	Sterimol/B1: 2.38638	Sterimol/B2: 2.43077	Sterimol/B3: 4.4769
Sterimol/B4: 5.49347	Sterimol/L: 21.4444

Surface and Volume Properties
Accessible surface: 623.747	Positive charged surface: 341.527	Negative charged surface: 282.22	Volume: 334.25
Hydrophobic surface: 490.903	Hydrophilic surface: 132.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.