MMsINC Database Search


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MMsINC code: MMs03388979

Type: Neutral
Formula: C₁₆H₁₃N₃OS

SMILES:

s1cccc1-c1nc(ncc1)NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C16H13N3OS/c1-11-4-6-12(7-5-11)15(20)19-16-17-9-8-13(18-16)14-3-2-10-21-14/h2-10H,1H3,(H,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6234 kcal/mol

Physical Properties
Molecular Weight: 295.366 g/mol	logS: -5.35112	SlogP: 3.76582	Reactive groups: 0

Topological Properties
Globularity: 0.00231803	Sterimol/B1: 2.18001	Sterimol/B2: 2.51211	Sterimol/B3: 3.55617
Sterimol/B4: 6.5863	Sterimol/L: 18.0288

Surface and Volume Properties
Accessible surface: 536.17	Positive charged surface: 290.595	Negative charged surface: 245.575	Volume: 277.25
Hydrophobic surface: 461.847	Hydrophilic surface: 74.323

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.