MMsINC Database Search


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MMsINC code: MMs00211623

Type: Neutral
Formula: C₁₇H₁₅ClN₄OS

SMILES:

Clc1ccc(NC(=O)CSc2nnc(n2-c2ccccc2)C)cc1

InChI:

InChI=1/C17H15ClN4OS/c1-12-20-21-17(22(12)15-5-3-2-4-6-15)24-11-16(23)19-14-9-7-13(18)8-10-14/h2-10H,11H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5634 kcal/mol

Physical Properties
Molecular Weight: 358.853 g/mol	logS: -6.0474	SlogP: 3.95992	Reactive groups: 0

Topological Properties
Globularity: 0.0348286	Sterimol/B1: 2.54901	Sterimol/B2: 3.10049	Sterimol/B3: 3.91964
Sterimol/B4: 7.64133	Sterimol/L: 17.7782

Surface and Volume Properties
Accessible surface: 614.645	Positive charged surface: 303.205	Negative charged surface: 311.44	Volume: 318.125
Hydrophobic surface: 500.598	Hydrophilic surface: 114.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.