MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01127346

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7861 kcal/mol

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

Topological Properties
Globularity: 0.152357	Sterimol/B1: 2.91292	Sterimol/B2: 3.47289	Sterimol/B3: 6.14983
Sterimol/B4: 8.90802	Sterimol/L: 18.0281

Surface and Volume Properties
Accessible surface: 692.366	Positive charged surface: 352.931	Negative charged surface: 339.435	Volume: 393.625
Hydrophobic surface: 570.368	Hydrophilic surface: 121.998

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.