MMsINC Database Search


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MMsINC code: MMs00867572

Type: Ionized
Formula: C₁₃H₁₄N₃O₂S-

SMILES:

S(CCC(Nc1ncnc2c1cccc2)C(=O)[O-])C

InChI:

InChI=1/C13H15N3O2S/c1-19-7-6-11(13(17)18)16-12-9-4-2-3-5-10(9)14-8-15-12/h2-5,8,11H,6-7H2,1H3,(H,17,18)(H,14,15,16)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9904 kcal/mol

Physical Properties
Molecular Weight: 276.34 g/mol	logS: -3.69208	SlogP: 0.9133	Reactive groups: 0

Topological Properties
Globularity: 0.168718	Sterimol/B1: 2.07547	Sterimol/B2: 2.63199	Sterimol/B3: 5.31438
Sterimol/B4: 8.52358	Sterimol/L: 12.7841

Surface and Volume Properties
Accessible surface: 491.765	Positive charged surface: 265.578	Negative charged surface: 222.16	Volume: 254.5
Hydrophobic surface: 313.361	Hydrophilic surface: 178.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00867571
CHEMDIV-ZINC01744301