MMsINC Database Search


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MMsINC code: MMs00227166

Type: Neutral
Formula: C₁₇H₁₅Cl₂N₅OS

SMILES:

Clc1ccc(Cl)cc1NC(=O)CSc1nnc(n1CC)-c1cccnc1

InChI:

InChI=1/C17H15Cl2N5OS/c1-2-24-16(11-4-3-7-20-9-11)22-23-17(24)26-10-15(25)21-14-8-12(18)5-6-13(14)19/h3-9H,2,10H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1457 kcal/mol

Physical Properties
Molecular Weight: 408.313 g/mol	logS: -6.72027	SlogP: 4.664	Reactive groups: 0

Topological Properties
Globularity: 0.00875479	Sterimol/B1: 2.18194	Sterimol/B2: 2.76044	Sterimol/B3: 3.3915
Sterimol/B4: 7.49684	Sterimol/L: 20.3718

Surface and Volume Properties
Accessible surface: 641.811	Positive charged surface: 326.357	Negative charged surface: 315.454	Volume: 346.875
Hydrophobic surface: 505.832	Hydrophilic surface: 135.979

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