MMsINC Database Search


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MMsINC code: MMs00974974

Type: Neutral
Formula: C₂₀H₂₈N₂O₅S

SMILES:

S(=O)(=O)(NC1(CCCCC1)CC(OCC)=O)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C20H28N2O5S/c1-3-27-19(24)14-20(10-5-4-6-11-20)21-28(25,26)17-7-8-18-16(13-17)9-12-22(18)15(2)23/h7-8,13,21H,3-6,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8159 kcal/mol

Physical Properties
Molecular Weight: 408.519 g/mol	logS: -3.59863	SlogP: 2.52997	Reactive groups: 1

Topological Properties
Globularity: 0.0968103	Sterimol/B1: 2.33617	Sterimol/B2: 3.29398	Sterimol/B3: 5.36184
Sterimol/B4: 8.93385	Sterimol/L: 18.269

Surface and Volume Properties
Accessible surface: 635.462	Positive charged surface: 430.134	Negative charged surface: 205.328	Volume: 375
Hydrophobic surface: 498.829	Hydrophilic surface: 136.633

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.