MMsINC Database Search


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MMsINC code: MMs02656217

Type: Neutral
Formula: C₁₄H₁₄N₂O₂S₂

SMILES:

S1CCN(S(=O)(=O)c2ccccc2)C1c1ccncc1

InChI:

InChI=1/C14H14N2O2S2/c17-20(18,13-4-2-1-3-5-13)16-10-11-19-14(16)12-6-8-15-9-7-12/h1-9,14H,10-11H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6805 kcal/mol

Physical Properties
Molecular Weight: 306.41 g/mol	logS: -2.82965	SlogP: 2.6134	Reactive groups: 0

Topological Properties
Globularity: 0.159662	Sterimol/B1: 3.22615	Sterimol/B2: 4.06186	Sterimol/B3: 4.39041
Sterimol/B4: 6.53777	Sterimol/L: 13.4685

Surface and Volume Properties
Accessible surface: 489.339	Positive charged surface: 293.127	Negative charged surface: 196.212	Volume: 270.875
Hydrophobic surface: 391.103	Hydrophilic surface: 98.236

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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.