MMsINC Database Search


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

MMsINC code: MMs02021045

Type: Neutral
Formula: C₂₀H₁₈ClN₅OS

SMILES:

Clc1cc(NC(=O)CSc2nnc(n2CC)-c2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C20H18ClN5OS/c1-2-26-19(16-11-22-17-9-4-3-8-15(16)17)24-25-20(26)28-12-18(27)23-14-7-5-6-13(21)10-14/h3-11,22H,2,12H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8221 kcal/mol

Physical Properties
Molecular Weight: 411.917 g/mol	logS: -7.53402	SlogP: 5.0969	Reactive groups: 0

Topological Properties
Globularity: 0.0358481	Sterimol/B1: 2.16422	Sterimol/B2: 2.54995	Sterimol/B3: 4.77406
Sterimol/B4: 7.29675	Sterimol/L: 21.5635

Surface and Volume Properties
Accessible surface: 679.121	Positive charged surface: 346.362	Negative charged surface: 329.12	Volume: 371
Hydrophobic surface: 506.697	Hydrophilic surface: 172.424

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.