MMsINC Database Search


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MMsINC code: MMs00147188

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(cc1)CCC(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C21H26N2O3S/c1-16(2)22-27(25,26)20-10-7-17(8-11-20)9-12-21(24)23-14-13-18-5-3-4-6-19(18)15-23/h3-8,10-11,16,22H,9,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4784 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -3.81258	SlogP: 3.15714	Reactive groups: 0

Topological Properties
Globularity: 0.0378734	Sterimol/B1: 3.48304	Sterimol/B2: 3.77326	Sterimol/B3: 4.54214
Sterimol/B4: 5.28962	Sterimol/L: 19.7509

Surface and Volume Properties
Accessible surface: 660.239	Positive charged surface: 411.051	Negative charged surface: 249.188	Volume: 371.125
Hydrophobic surface: 510.752	Hydrophilic surface: 149.487

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.