MMsINC Database Search


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MMsINC code: MMs01748378

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S₂

SMILES:

s1c2cc(NC(=O)c3ccccc3OC)ccc2nc1SCC

InChI:

InChI=1/C17H16N2O2S2/c1-3-22-17-19-13-9-8-11(10-15(13)23-17)18-16(20)12-6-4-5-7-14(12)21-2/h4-10H,3H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1338 kcal/mol

Physical Properties
Molecular Weight: 344.459 g/mol	logS: -6.04071	SlogP: 4.6692	Reactive groups: 0

Topological Properties
Globularity: 0.0118639	Sterimol/B1: 2.60007	Sterimol/B2: 3.43459	Sterimol/B3: 4.80281
Sterimol/B4: 5.02133	Sterimol/L: 19.4257

Surface and Volume Properties
Accessible surface: 601.559	Positive charged surface: 362.711	Negative charged surface: 238.848	Volume: 314.75
Hydrophobic surface: 480.614	Hydrophilic surface: 120.945

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.