MMsINC Database Search


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MMsINC code: MMs03870877

Type: Neutral
Formula: C₁₆H₁₃N₃O₂S

SMILES:

s1cc(nc1NC(=O)COc1ccccc1)-c1cccnc1

InChI:

InChI=1/C16H13N3O2S/c20-15(10-21-13-6-2-1-3-7-13)19-16-18-14(11-22-16)12-5-4-8-17-9-12/h1-9,11H,10H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2535 kcal/mol

Physical Properties
Molecular Weight: 311.365 g/mol	logS: -4.0401	SlogP: 3.2226	Reactive groups: 0

Topological Properties
Globularity: 0.00170009	Sterimol/B1: 2.3741	Sterimol/B2: 2.37599	Sterimol/B3: 3.60332
Sterimol/B4: 5.04891	Sterimol/L: 19.794

Surface and Volume Properties
Accessible surface: 560.673	Positive charged surface: 327.45	Negative charged surface: 233.223	Volume: 286.625
Hydrophobic surface: 465.372	Hydrophilic surface: 95.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.