MMsINC Database Search


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MMsINC code: MMs02002251

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂S

SMILES:

Clc1cc(NC(=O)CSc2nccn2-c2ccccc2)c(OC)cc1

InChI:

InChI=1/C18H16ClN3O2S/c1-24-16-8-7-13(19)11-15(16)21-17(23)12-25-18-20-9-10-22(18)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.894 kcal/mol

Physical Properties
Molecular Weight: 373.864 g/mol	logS: -6.11121	SlogP: 4.2651	Reactive groups: 0

Topological Properties
Globularity: 0.0276702	Sterimol/B1: 2.71104	Sterimol/B2: 3.69795	Sterimol/B3: 3.91993
Sterimol/B4: 8.14296	Sterimol/L: 17.1685

Surface and Volume Properties
Accessible surface: 636.882	Positive charged surface: 376.244	Negative charged surface: 260.638	Volume: 334.875
Hydrophobic surface: 537.455	Hydrophilic surface: 99.427

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.