MMsINC Database Search


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MMsINC code: MMs01824922

Type: Neutral
Formula: C₁₃H₁₄N₄O₂S

SMILES:

S=C(Nc1ccccc1)NC(Cc1[nH]cnc1)C(O)=O

InChI:

InChI=1/C13H14N4O2S/c18-12(19)11(6-10-7-14-8-15-10)17-13(20)16-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,14,15)(H,18,19)(H2,16,17,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6168 kcal/mol

Physical Properties
Molecular Weight: 290.347 g/mol	logS: -3.22718	SlogP: 1.39197	Reactive groups: 0

Topological Properties
Globularity: 0.123637	Sterimol/B1: 3.21031	Sterimol/B2: 4.24912	Sterimol/B3: 5.09041
Sterimol/B4: 6.03317	Sterimol/L: 13.3845

Surface and Volume Properties
Accessible surface: 511.256	Positive charged surface: 321.807	Negative charged surface: 189.449	Volume: 260.25
Hydrophobic surface: 315.271	Hydrophilic surface: 195.985

Pharmacophoric Properties
Hydrogen bond donors: 6	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

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Ions/Tautomers related molecules: no related molecules available.