MMsINC Database Search


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MMsINC code: MMs00067077

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

s1c2CCCCCc2c2c1N=C(OC2=O)c1cccnc1

InChI:

InChI=1/C16H14N2O2S/c19-16-13-11-6-2-1-3-7-12(11)21-15(13)18-14(20-16)10-5-4-8-17-9-10/h4-5,8-9H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8862 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.82606	SlogP: 3.66064	Reactive groups: 0

Topological Properties
Globularity: 0.022849	Sterimol/B1: 3.04458	Sterimol/B2: 3.13401	Sterimol/B3: 3.40103
Sterimol/B4: 5.30985	Sterimol/L: 16.5582

Surface and Volume Properties
Accessible surface: 498.881	Positive charged surface: 329.575	Negative charged surface: 169.306	Volume: 268
Hydrophobic surface: 420.167	Hydrophilic surface: 78.714

Pharmacophoric Properties
Hydrogen bond donors: 0	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.