MMsINC Database Search


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MMsINC code: MMs00915930

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C20H26N2O2S/c1-17(2)16-18-8-10-20(11-9-18)25(23,24)22-14-12-21(13-15-22)19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.008 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -5.18861	SlogP: 3.39597	Reactive groups: 0

Topological Properties
Globularity: 0.0390567	Sterimol/B1: 2.46715	Sterimol/B2: 3.57702	Sterimol/B3: 3.95173
Sterimol/B4: 5.36074	Sterimol/L: 20.5384

Surface and Volume Properties
Accessible surface: 618.151	Positive charged surface: 393.126	Negative charged surface: 225.025	Volume: 356
Hydrophobic surface: 514.557	Hydrophilic surface: 103.594

Pharmacophoric Properties
Hydrogen bond donors: 0	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.