MMsINC Database Search


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MMsINC code: MMs02233099

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S₂

SMILES:

s1c2cc(\N=C\c3ccccc3O)ccc2nc1SCCO

InChI:

InChI=1/C16H14N2O2S2/c19-7-8-21-16-18-13-6-5-12(9-15(13)22-16)17-10-11-3-1-2-4-14(11)20/h1-6,9-10,19-20H,7-8H2/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8491 kcal/mol

Physical Properties
Molecular Weight: 330.432 g/mol	logS: -5.05338	SlogP: 3.8369	Reactive groups: 0

Topological Properties
Globularity: 0.0153479	Sterimol/B1: 2.54742	Sterimol/B2: 2.66663	Sterimol/B3: 3.39709
Sterimol/B4: 5.83711	Sterimol/L: 20.2031

Surface and Volume Properties
Accessible surface: 589.888	Positive charged surface: 342.147	Negative charged surface: 247.74	Volume: 297.125
Hydrophobic surface: 424.712	Hydrophilic surface: 165.176

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.