MMsINC Database Search


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MMsINC code: MMs00703212

Type: Neutral
Formula: C₂₂H₂₅NO₃S

SMILES:

s1cccc1CN(C(=O)CC)CCC(c1ccccc1OC)c1occc1

InChI:

InChI=1/C22H25NO3S/c1-3-22(24)23(16-17-8-7-15-27-17)13-12-19(21-11-6-14-26-21)18-9-4-5-10-20(18)25-2/h4-11,14-15,19H,3,12-13,16H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5267 kcal/mol

Physical Properties
Molecular Weight: 383.512 g/mol	logS: -4.91637	SlogP: 5.5769	Reactive groups: 0

Topological Properties
Globularity: 0.141743	Sterimol/B1: 2.05827	Sterimol/B2: 4.64155	Sterimol/B3: 5.06563
Sterimol/B4: 10.4377	Sterimol/L: 16.0555

Surface and Volume Properties
Accessible surface: 665.499	Positive charged surface: 403.615	Negative charged surface: 261.884	Volume: 378.75
Hydrophobic surface: 606.791	Hydrophilic surface: 58.708

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.