MMsINC Database Search


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

MMsINC code: MMs02234402

Type: Neutral
Formula: C₁₇H₁₇N₅O₃S

SMILES:

S=C1N=CNc2n(cnc12)CCCCC(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H17N5O3S/c23-13(21-12-6-4-11(5-7-12)17(24)25)3-1-2-8-22-10-20-14-15(22)18-9-19-16(14)26/h4-7,9-10H,1-3,8H2,(H,21,23)(H,24,25)(H,18,19,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5834 kcal/mol

Physical Properties
Molecular Weight: 371.421 g/mol	logS: -4.55471	SlogP: 2.786	Reactive groups: 0

Topological Properties
Globularity: 0.0355735	Sterimol/B1: 3.01279	Sterimol/B2: 3.53085	Sterimol/B3: 3.9279
Sterimol/B4: 5.27637	Sterimol/L: 22.5896

Surface and Volume Properties
Accessible surface: 641.476	Positive charged surface: 390.248	Negative charged surface: 251.229	Volume: 329.625
Hydrophobic surface: 342.935	Hydrophilic surface: 298.541

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02234403
NCID-ZINC01575649