MMsINC Database Search


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MMsINC code: MMs00140768

Type: Neutral
Formula: C₁₆H₁₃N₃O₂S

SMILES:

s1cc(nc1Nc1ncccc1)-c1ccc(OC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2479 kcal/mol

Physical Properties
Molecular Weight: 311.365 g/mol	logS: -4.27839	SlogP: 3.874	Reactive groups: 0

Topological Properties
Globularity: 0.0101895	Sterimol/B1: 2.68746	Sterimol/B2: 3.19655	Sterimol/B3: 3.41502
Sterimol/B4: 4.94426	Sterimol/L: 19.1508

Surface and Volume Properties
Accessible surface: 556.589	Positive charged surface: 318.44	Negative charged surface: 238.149	Volume: 282.875
Hydrophobic surface: 460.589	Hydrophilic surface: 96

Pharmacophoric Properties
Hydrogen bond donors: 1	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.