MMsINC Database Search


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MMsINC code: MMs03325719

Type: Neutral
Formula: C₂₀H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)COC(=O)CCC2CCCC2)cc1

InChI:

InChI=1/C20H28N2O5S/c23-19(15-27-20(24)12-7-16-5-1-2-6-16)21-17-8-10-18(11-9-17)28(25,26)22-13-3-4-14-22/h8-11,16H,1-7,12-15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8128 kcal/mol

Physical Properties
Molecular Weight: 408.519 g/mol	logS: -5.14427	SlogP: 2.9232	Reactive groups: 1

Topological Properties
Globularity: 0.032135	Sterimol/B1: 3.69819	Sterimol/B2: 3.98878	Sterimol/B3: 4.13065
Sterimol/B4: 4.81987	Sterimol/L: 23.2534

Surface and Volume Properties
Accessible surface: 716.022	Positive charged surface: 500.328	Negative charged surface: 215.693	Volume: 382.875
Hydrophobic surface: 571.161	Hydrophilic surface: 144.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.