MMsINC Database Search


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MMsINC code: MMs02656218

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3188 kcal/mol

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

Topological Properties
Globularity: 0.200014	Sterimol/B1: 3.06958	Sterimol/B2: 3.46776	Sterimol/B3: 4.7408
Sterimol/B4: 7.34301	Sterimol/L: 11.9175

Surface and Volume Properties
Accessible surface: 458.483	Positive charged surface: 272.51	Negative charged surface: 185.973	Volume: 264.625
Hydrophobic surface: 348.772	Hydrophilic surface: 109.711

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.