MMsINC Database Search


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

MMsINC code: MMs00224369

Type: Neutral
Formula: C₁₆H₁₃N₃O₃S₂

SMILES:

s1ccnc1NC(=O)CSc1nc2c(cc1C)cc1OCOc1c2

InChI:

InChI=1/C16H13N3O3S2/c1-9-4-10-5-12-13(22-8-21-12)6-11(10)18-15(9)24-7-14(20)19-16-17-2-3-23-16/h2-6H,7-8H2,1H3,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.207 kcal/mol

Physical Properties
Molecular Weight: 359.43 g/mol	logS: -4.88945	SlogP: 3.45922	Reactive groups: 0

Topological Properties
Globularity: 0.00679881	Sterimol/B1: 2.09173	Sterimol/B2: 2.49847	Sterimol/B3: 2.69726
Sterimol/B4: 8.83148	Sterimol/L: 18.491

Surface and Volume Properties
Accessible surface: 580.823	Positive charged surface: 351.916	Negative charged surface: 223.314	Volume: 303.625
Hydrophobic surface: 408.145	Hydrophilic surface: 172.678

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.