MMsINC Database Search


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MMsINC code: MMs02917381

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cccc(C)c1C)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H26N2O2S/c1-15-8-9-19(14-17(15)3)25(23,24)22-12-10-21(11-13-22)20-7-5-6-16(2)18(20)4/h5-9,14H,10-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.416 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -4.75126	SlogP: 3.43118	Reactive groups: 0

Topological Properties
Globularity: 0.113918	Sterimol/B1: 3.94556	Sterimol/B2: 4.13994	Sterimol/B3: 4.22648
Sterimol/B4: 6.623	Sterimol/L: 15.9945

Surface and Volume Properties
Accessible surface: 607.617	Positive charged surface: 377.236	Negative charged surface: 230.381	Volume: 355.5
Hydrophobic surface: 540	Hydrophilic surface: 67.617

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.