MMsINC Database Search


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MMsINC code: MMs02936787

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)Nc1ccc(cc1)CCCC)C

InChI:

InChI=1/C20H26N2O3S/c1-3-4-8-17-11-13-19(14-12-17)21-20(23)16-22(26(2,24)25)15-18-9-6-5-7-10-18/h5-7,9-14H,3-4,8,15-16H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9878 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -5.25849	SlogP: 3.69587	Reactive groups: 0

Topological Properties
Globularity: 0.0457465	Sterimol/B1: 3.20422	Sterimol/B2: 4.03811	Sterimol/B3: 4.59638
Sterimol/B4: 6.10742	Sterimol/L: 20.6049

Surface and Volume Properties
Accessible surface: 667.602	Positive charged surface: 412.1	Negative charged surface: 255.502	Volume: 366.375
Hydrophobic surface: 554.287	Hydrophilic surface: 113.315

Pharmacophoric Properties
Hydrogen bond donors: 1	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.