MMsINC Database Search


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MMsINC code: MMs02141022

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S₂

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C14H18N2O2S2/c1-3-16(4-2)13-9-7-12(8-10-13)15-20(17,18)14-6-5-11-19-14/h5-11,15H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5414 kcal/mol

Physical Properties
Molecular Weight: 310.442 g/mol	logS: -3.59356	SlogP: 3.3951	Reactive groups: 0

Topological Properties
Globularity: 0.17171	Sterimol/B1: 2.6194	Sterimol/B2: 2.97669	Sterimol/B3: 5.1943
Sterimol/B4: 6.43841	Sterimol/L: 13.4718

Surface and Volume Properties
Accessible surface: 527.68	Positive charged surface: 291.734	Negative charged surface: 235.946	Volume: 286.375
Hydrophobic surface: 384.041	Hydrophilic surface: 143.639

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.