MMsINC Database Search


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MMsINC code: MMs02741346

Type: Neutral
Formula: C₂₀H₂₅NO₃S

SMILES:

S(CC(OC1CCCCC1)=O)c1nc2c(cc1C)cc(OCC)cc2

InChI:

InChI=1/C20H25NO3S/c1-3-23-17-9-10-18-15(12-17)11-14(2)20(21-18)25-13-19(22)24-16-7-5-4-6-8-16/h9-12,16H,3-8,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7648 kcal/mol

Physical Properties
Molecular Weight: 359.49 g/mol	logS: -5.72345	SlogP: 4.90992	Reactive groups: 1

Topological Properties
Globularity: 0.0221536	Sterimol/B1: 2.5502	Sterimol/B2: 3.45305	Sterimol/B3: 3.65109
Sterimol/B4: 8.76862	Sterimol/L: 20.8217

Surface and Volume Properties
Accessible surface: 665.244	Positive charged surface: 452.982	Negative charged surface: 206.727	Volume: 350.875
Hydrophobic surface: 559.67	Hydrophilic surface: 105.574

Pharmacophoric Properties
Hydrogen bond donors: 0	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.