MMsINC Database Search


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MMsINC code: MMs01146310

Type: Neutral
Formula: C₁₉H₂₆N₂O₃S₂

SMILES:

S1CCN(C(=O)C(C)C)C12CCN(S(=O)(=O)\C=C\c1ccccc1)CC2

InChI:

InChI=1/C19H26N2O3S2/c1-16(2)18(22)21-13-14-25-19(21)9-11-20(12-10-19)26(23,24)15-8-17-6-4-3-5-7-17/h3-8,15-16H,9-14H2,1-2H3/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.818 kcal/mol

Physical Properties
Molecular Weight: 394.56 g/mol	logS: -3.74159	SlogP: 3.0106	Reactive groups: 0

Topological Properties
Globularity: 0.0832765	Sterimol/B1: 2.76374	Sterimol/B2: 4.5226	Sterimol/B3: 4.864
Sterimol/B4: 5.89239	Sterimol/L: 17.3069

Surface and Volume Properties
Accessible surface: 614.682	Positive charged surface: 373.443	Negative charged surface: 241.239	Volume: 363.375
Hydrophobic surface: 479.067	Hydrophilic surface: 135.615

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.