MMsINC Database Search


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

MMsINC code: MMs03155755

Type: Neutral
Formula: C₁₉H₁₈ClN₅O₂S

SMILES:

Clc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ccccc2)n1C

InChI:

InChI=1/C19H18ClN5O2S/c1-25-16(11-21-18(27)14-9-5-6-10-15(14)20)23-24-19(25)28-12-17(26)22-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,21,27)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0424 kcal/mol

Physical Properties
Molecular Weight: 415.905 g/mol	logS: -5.9771	SlogP: 3.7549	Reactive groups: 0

Topological Properties
Globularity: 0.032438	Sterimol/B1: 2.18749	Sterimol/B2: 2.56048	Sterimol/B3: 5.25531
Sterimol/B4: 7.20104	Sterimol/L: 22.341

Surface and Volume Properties
Accessible surface: 692.338	Positive charged surface: 380.143	Negative charged surface: 312.194	Volume: 369.125
Hydrophobic surface: 537.481	Hydrophilic surface: 154.857

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.