MMsINC Database Search


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MMsINC code: MMs03128354

Type: Neutral
Formula: C₂₀H₂₈N₂O₄S

SMILES:

S1CCN(C(=O)C(C)C)C12CCN(CC2)C(=O)c1c(OC)cccc1OC

InChI:

InChI=1/C20H28N2O4S/c1-14(2)18(23)22-12-13-27-20(22)8-10-21(11-9-20)19(24)17-15(25-3)6-5-7-16(17)26-4/h5-7,14H,8-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=211.219 kcal/mol

Physical Properties
Molecular Weight: 392.52 g/mol	logS: -3.75232	SlogP: 2.8675	Reactive groups: 0

Topological Properties
Globularity: 0.128011	Sterimol/B1: 3.09385	Sterimol/B2: 3.94296	Sterimol/B3: 4.02233
Sterimol/B4: 8.60591	Sterimol/L: 13.6347

Surface and Volume Properties
Accessible surface: 617.604	Positive charged surface: 456.702	Negative charged surface: 160.902	Volume: 370.375
Hydrophobic surface: 508.892	Hydrophilic surface: 108.712

Pharmacophoric Properties
Hydrogen bond donors: 0	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.