MMsINC Database Search


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

MMsINC code: MMs02480948

Type: Neutral
Formula: C₁₅H₂₅N₃O₄S

SMILES:

S(C(C)(C)C)C1C(O)C(OC1N1C=CC(=NC1=O)N(C)C)CO

InChI:

InChI=1/C15H25N3O4S/c1-15(2,3)23-12-11(20)9(8-19)22-13(12)18-7-6-10(17(4)5)16-14(18)21/h6-7,9,11-13,19-20H,8H2,1-5H3/t9-,11+,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.236 kcal/mol

Physical Properties
Molecular Weight: 343.448 g/mol	logS: -2.03648	SlogP: 0.8742	Reactive groups: 0

Topological Properties
Globularity: 0.0753107	Sterimol/B1: 2.20617	Sterimol/B2: 2.95929	Sterimol/B3: 4.8482
Sterimol/B4: 9.53162	Sterimol/L: 14.4227

Surface and Volume Properties
Accessible surface: 577.246	Positive charged surface: 427.758	Negative charged surface: 149.487	Volume: 319.375
Hydrophobic surface: 380.744	Hydrophilic surface: 196.502

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.