MMsINC Database Search


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MMsINC code: MMs01286188

Type: Neutral
Formula: C₁₅H₁₆N₂O₂S₂

SMILES:

s1cccc1S(=O)(=O)\N=C(\N1CCCC1)/c1ccccc1

InChI:

InChI=1/C15H16N2O2S2/c18-21(19,14-9-6-12-20-14)16-15(17-10-4-5-11-17)13-7-2-1-3-8-13/h1-3,6-9,12H,4-5,10-11H2/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.383 kcal/mol

Physical Properties
Molecular Weight: 320.437 g/mol	logS: -4.08413	SlogP: 2.9794	Reactive groups: 0

Topological Properties
Globularity: 0.0675199	Sterimol/B1: 2.65563	Sterimol/B2: 3.13413	Sterimol/B3: 3.91065
Sterimol/B4: 9.31105	Sterimol/L: 14.1224

Surface and Volume Properties
Accessible surface: 518.926	Positive charged surface: 274.309	Negative charged surface: 244.616	Volume: 282.875
Hydrophobic surface: 466.4	Hydrophilic surface: 52.526

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.