MMsINC Database Search


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MMsINC code: MMs01127347

Type: Neutral
Formula: C₂₁H₂₃ClN₄OS

SMILES:

Clc1cc(-n2c(nnc2SCc2ccccc2C)C(NC(=O)C)C)c(cc1)C

InChI:

InChI=1/C21H23ClN4OS/c1-13-7-5-6-8-17(13)12-28-21-25-24-20(15(3)23-16(4)27)26(21)19-11-18(22)10-9-14(19)2/h5-11,15H,12H2,1-4H3,(H,23,27)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6483 kcal/mol

Physical Properties
Molecular Weight: 414.961 g/mol	logS: -6.77349	SlogP: 5.38884	Reactive groups: 0

Topological Properties
Globularity: 0.153105	Sterimol/B1: 2.22557	Sterimol/B2: 4.80225	Sterimol/B3: 6.60661
Sterimol/B4: 8.07039	Sterimol/L: 17.7475

Surface and Volume Properties
Accessible surface: 689.82	Positive charged surface: 351.955	Negative charged surface: 337.866	Volume: 393.25
Hydrophobic surface: 567.43	Hydrophilic surface: 122.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.