MMsINC Database Search


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MMsINC code: MMs01642390

Type: Neutral
Formula: C₂₁H₃₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCC(=O)NC1CCCCCCC1)=O

InChI:

InChI=1/C21H30N2O5S/c24-20(22-18-8-4-2-1-3-5-9-18)16-28-21(25)17-10-12-19(13-11-17)29(26,27)23-14-6-7-15-23/h10-13,18H,1-9,14-16H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.759 kcal/mol

Physical Properties
Molecular Weight: 422.546 g/mol	logS: -4.9067	SlogP: 2.857	Reactive groups: 0

Topological Properties
Globularity: 0.0436781	Sterimol/B1: 2.44696	Sterimol/B2: 3.77807	Sterimol/B3: 4.75437
Sterimol/B4: 7.23078	Sterimol/L: 20.0941

Surface and Volume Properties
Accessible surface: 709.17	Positive charged surface: 482.448	Negative charged surface: 226.722	Volume: 394.625
Hydrophobic surface: 571.999	Hydrophilic surface: 137.171

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.