MMsINC Database Search


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MMsINC code: MMs03224452

Type: Neutral
Formula: C₁₇H₁₄N₂O₂S₂

SMILES:

s1c(ccc1C(=O)N=S(=O)(C)c1ccccc1)-c1ncccc1

InChI:

InChI=1/C17H14N2O2S2/c1-23(21,13-7-3-2-4-8-13)19-17(20)16-11-10-15(22-16)14-9-5-6-12-18-14/h2-12H,1H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2443 kcal/mol

Physical Properties
Molecular Weight: 342.443 g/mol	logS: -4.53396	SlogP: 4.2123	Reactive groups: 0

Topological Properties
Globularity: 0.0377975	Sterimol/B1: 2.48674	Sterimol/B2: 2.73284	Sterimol/B3: 4.31135
Sterimol/B4: 7.84424	Sterimol/L: 16.1344

Surface and Volume Properties
Accessible surface: 571.074	Positive charged surface: 284.195	Negative charged surface: 286.879	Volume: 305.25
Hydrophobic surface: 491.568	Hydrophilic surface: 79.506

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 0
Chiral centers: 1

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.