MMsINC Database Search


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MMsINC code: MMs00086051

Type: Neutral
Formula: C₁₆H₁₃N₃O₂S

SMILES:

S=C(NC(=O)c1oc2c(c1)cccc2)NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8505 kcal/mol

Physical Properties
Molecular Weight: 311.365 g/mol	logS: -5.10251	SlogP: 2.8987	Reactive groups: 0

Topological Properties
Globularity: 0.0256306	Sterimol/B1: 3.4871	Sterimol/B2: 3.66153	Sterimol/B3: 3.74639
Sterimol/B4: 6.12866	Sterimol/L: 18.2375

Surface and Volume Properties
Accessible surface: 560.349	Positive charged surface: 329.495	Negative charged surface: 225.01	Volume: 283.25
Hydrophobic surface: 411.794	Hydrophilic surface: 148.555

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.