MMsINC Database Search


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

MMsINC code: MMs03814301

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(CCC(NC(=O)c1nc2c(nc1)cccc2)C(O)=O)CC

InChI:

InChI=1/C15H17N3O3S/c1-2-22-8-7-12(15(20)21)18-14(19)13-9-16-10-5-3-4-6-11(10)17-13/h3-6,9,12H,2,7-8H2,1H3,(H,18,19)(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7669 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -2.49983	SlogP: 1.956	Reactive groups: 0

Topological Properties
Globularity: 0.0832113	Sterimol/B1: 2.32917	Sterimol/B2: 3.66236	Sterimol/B3: 3.67101
Sterimol/B4: 9.7514	Sterimol/L: 15.9689

Surface and Volume Properties
Accessible surface: 580.27	Positive charged surface: 367.404	Negative charged surface: 212.866	Volume: 295.75
Hydrophobic surface: 361.734	Hydrophilic surface: 218.536

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03814302
PUBCHEM-ZINC06596195