MMsINC Database Search


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

MMsINC code: MMs01811091

Type: Neutral
Formula: C₂₄H₁₉ClN₄O₃S

SMILES:

Clc1cc(-n2c3nc4c(nc3c(S(=O)(=O)c3ccc(cc3)C)c2N)cccc4)ccc1OC

InChI:

InChI=1/C24H19ClN4O3S/c1-14-7-10-16(11-8-14)33(30,31)22-21-24(28-19-6-4-3-5-18(19)27-21)29(23(22)26)15-9-12-20(32-2)17(25)13-15/h3-13H,26H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.468 kcal/mol

Physical Properties
Molecular Weight: 478.96 g/mol	logS: -7.62555	SlogP: 4.95912	Reactive groups: 0

Topological Properties
Globularity: 0.103882	Sterimol/B1: 2.58492	Sterimol/B2: 3.41502	Sterimol/B3: 6.79657
Sterimol/B4: 10.4954	Sterimol/L: 18.1983

Surface and Volume Properties
Accessible surface: 730.94	Positive charged surface: 393.576	Negative charged surface: 337.365	Volume: 415.25
Hydrophobic surface: 608.999	Hydrophilic surface: 121.941

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.