MMsINC Database Search


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

MMsINC code: MMs00402127

Type: Neutral
Formula: C₁₈H₁₆ClN₅OS

SMILES:

Clc1cc(NC(=O)CSc2nnc(n2CC=C)-c2ccncc2)ccc1

InChI:

InChI=1/C18H16ClN5OS/c1-2-10-24-17(13-6-8-20-9-7-13)22-23-18(24)26-12-16(25)21-15-5-3-4-14(19)11-15/h2-9,11H,1,10,12H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.747 kcal/mol

Physical Properties
Molecular Weight: 385.879 g/mol	logS: -6.155	SlogP: 4.1767	Reactive groups: 0

Topological Properties
Globularity: 0.0119492	Sterimol/B1: 2.20206	Sterimol/B2: 2.3949	Sterimol/B3: 3.27617
Sterimol/B4: 8.02145	Sterimol/L: 20.3563

Surface and Volume Properties
Accessible surface: 637.93	Positive charged surface: 354.357	Negative charged surface: 283.573	Volume: 343.75
Hydrophobic surface: 466.117	Hydrophilic surface: 171.813

Pharmacophoric Properties
Hydrogen bond donors: 1	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.