MMsINC Database Search


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MMsINC code: MMs01688008

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C21H26N2O3S/c24-21(22-15-14-18-8-4-3-5-9-18)19-10-12-20(13-11-19)27(25,26)23-16-6-1-2-7-17-23/h3-5,8-13H,1-2,6-7,14-17H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4252 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.22986	SlogP: 3.22377	Reactive groups: 0

Topological Properties
Globularity: 0.0366905	Sterimol/B1: 3.23928	Sterimol/B2: 4.10458	Sterimol/B3: 4.83874
Sterimol/B4: 4.84916	Sterimol/L: 21.6841

Surface and Volume Properties
Accessible surface: 664.896	Positive charged surface: 407.71	Negative charged surface: 257.185	Volume: 370.75
Hydrophobic surface: 571.923	Hydrophilic surface: 92.973

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.