MMsINC Database Search


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MMsINC code: MMs00514206

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S₂

SMILES:

s1c(C)c(S(=O)(=O)Nc2ccc(N(C)C)cc2)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.563 kcal/mol

Physical Properties
Molecular Weight: 310.442 g/mol	logS: -3.25466	SlogP: 3.23174	Reactive groups: 0

Topological Properties
Globularity: 0.190903	Sterimol/B1: 1.969	Sterimol/B2: 3.39566	Sterimol/B3: 5.15157
Sterimol/B4: 7.95847	Sterimol/L: 12.6483

Surface and Volume Properties
Accessible surface: 523.999	Positive charged surface: 324.415	Negative charged surface: 199.584	Volume: 285
Hydrophobic surface: 449.396	Hydrophilic surface: 74.603

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.