MMsINC Database Search


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MMsINC code: MMs00086050

Type: Neutral
Formula: C₁₆H₁₃N₃O₂S

SMILES:

S=C(Nc1ncccc1C)NC(=O)c1oc2c(c1)cccc2

InChI:

InChI=1/C16H13N3O2S/c1-10-5-4-8-17-14(10)18-16(22)19-15(20)13-9-11-6-2-3-7-12(11)21-13/h2-9H,1H3,(H2,17,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.836 kcal/mol

Physical Properties
Molecular Weight: 311.365 g/mol	logS: -5.6302	SlogP: 3.26302	Reactive groups: 0

Topological Properties
Globularity: 0.00206414	Sterimol/B1: 2.03659	Sterimol/B2: 2.334	Sterimol/B3: 2.51193
Sterimol/B4: 6.93776	Sterimol/L: 18.1442

Surface and Volume Properties
Accessible surface: 545.05	Positive charged surface: 313.089	Negative charged surface: 226.15	Volume: 281.625
Hydrophobic surface: 420.676	Hydrophilic surface: 124.374

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.