MMsINC Database Search


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MMsINC code: MMs02876536

Type: Neutral
Formula: C₂₂H₃₀N₂O₂S

SMILES:

S(=O)(=O)(N(C1CCCCC1)C1CCCCC1)c1c2c(ccc1)c(N)ccc2

InChI:

InChI=1/C22H30N2O2S/c23-21-15-7-14-20-19(21)13-8-16-22(20)27(25,26)24(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h7-8,13-18H,1-6,9-12,23H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.077 kcal/mol

Physical Properties
Molecular Weight: 386.56 g/mol	logS: -5.83948	SlogP: 5.0781	Reactive groups: 0

Topological Properties
Globularity: 0.225322	Sterimol/B1: 2.61994	Sterimol/B2: 3.66805	Sterimol/B3: 5.27805
Sterimol/B4: 7.69025	Sterimol/L: 13.2698

Surface and Volume Properties
Accessible surface: 581.671	Positive charged surface: 380.253	Negative charged surface: 196.206	Volume: 372
Hydrophobic surface: 479.207	Hydrophilic surface: 102.464

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.