MMsINC Database Search


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

MMsINC code: MMs02496179

Type: Neutral
Formula: C₂₂H₁₆ClN₃O₃S

SMILES:

Clc1cc2nc3c(cccc3)c(c2cc1)\C=N\c1ccc(S(=O)(=O)NC(=O)C)cc1

InChI:

InChI=1/C22H16ClN3O3S/c1-14(27)26-30(28,29)17-9-7-16(8-10-17)24-13-20-18-4-2-3-5-21(18)25-22-12-15(23)6-11-19(20)22/h2-13H,1H3,(H,26,27)/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7205 kcal/mol

Physical Properties
Molecular Weight: 437.907 g/mol	logS: -6.91167	SlogP: 4.6168	Reactive groups: 0

Topological Properties
Globularity: 0.0568368	Sterimol/B1: 2.54378	Sterimol/B2: 6.22359	Sterimol/B3: 6.74461
Sterimol/B4: 6.7787	Sterimol/L: 18.0647

Surface and Volume Properties
Accessible surface: 670.734	Positive charged surface: 308.893	Negative charged surface: 351.38	Volume: 377.625
Hydrophobic surface: 523.18	Hydrophilic surface: 147.554

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.