MMsINC Database Search


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MMsINC code: MMs00236748

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

S(CC(OCC)=O)c1ncc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H15N3O2S/c1-2-21-15(20)10-22-14-8-7-11(9-17-14)16-18-12-5-3-4-6-13(12)19-16/h3-9H,2,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8246 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -5.30014	SlogP: 3.2801	Reactive groups: 1

Topological Properties
Globularity: 0.00450252	Sterimol/B1: 2.37482	Sterimol/B2: 2.37585	Sterimol/B3: 2.8553
Sterimol/B4: 6.69739	Sterimol/L: 20.5316

Surface and Volume Properties
Accessible surface: 584.191	Positive charged surface: 366.013	Negative charged surface: 218.178	Volume: 292.75
Hydrophobic surface: 438.189	Hydrophilic surface: 146.002

Pharmacophoric Properties
Hydrogen bond donors: 2	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.