MMsINC Database Search


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MMsINC code: MMs03891356

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S₂

SMILES:

s1cccc1CN(C(=O)\C=C/c1ccc(S(=O)(=O)N(CC)CC)cc1)C

InChI:

InChI=1/C19H24N2O3S2/c1-4-21(5-2)26(23,24)18-11-8-16(9-12-18)10-13-19(22)20(3)15-17-7-6-14-25-17/h6-14H,4-5,15H2,1-3H3/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7023 kcal/mol

Physical Properties
Molecular Weight: 392.544 g/mol	logS: -4.07339	SlogP: 3.7168	Reactive groups: 0

Topological Properties
Globularity: 0.0990737	Sterimol/B1: 3.60036	Sterimol/B2: 3.96065	Sterimol/B3: 4.89126
Sterimol/B4: 6.09362	Sterimol/L: 17.5521

Surface and Volume Properties
Accessible surface: 648.256	Positive charged surface: 388.937	Negative charged surface: 259.319	Volume: 369
Hydrophobic surface: 539.396	Hydrophilic surface: 108.86

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.