MMsINC Database Search


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

MMsINC code: MMs00763054

Type: Neutral
Formula: C₁₈H₁₉N₅OS₂

SMILES:

s1c2CCCCc2c2c1nc(SCC(=O)NCc1ncccc1)nc2N

InChI:

InChI=1/C18H19N5OS2/c19-16-15-12-6-1-2-7-13(12)26-17(15)23-18(22-16)25-10-14(24)21-9-11-5-3-4-8-20-11/h3-5,8H,1-2,6-7,9-10H2,(H,21,24)(H2,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7517 kcal/mol

Physical Properties
Molecular Weight: 385.516 g/mol	logS: -6.13201	SlogP: 3.22214	Reactive groups: 0

Topological Properties
Globularity: 0.0212965	Sterimol/B1: 2.41087	Sterimol/B2: 2.94145	Sterimol/B3: 4.79978
Sterimol/B4: 6.18603	Sterimol/L: 20.2458

Surface and Volume Properties
Accessible surface: 651.966	Positive charged surface: 421.086	Negative charged surface: 224.909	Volume: 346.375
Hydrophobic surface: 455.141	Hydrophilic surface: 196.825

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.