MMsINC Database Search


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MMsINC code: MMs01169341

Type: Neutral
Formula: C₂₀H₂₃NO₅S

SMILES:

S1CCN(C(=O)c2ccc(OC)cc2OC)C1c1cc(OC)ccc1OC

InChI:

InChI=1/C20H23NO5S/c1-23-13-6-8-17(25-3)16(11-13)20-21(9-10-27-20)19(22)15-7-5-14(24-2)12-18(15)26-4/h5-8,11-12,20H,9-10H2,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.427 kcal/mol

Physical Properties
Molecular Weight: 389.472 g/mol	logS: -4.41589	SlogP: 3.7043	Reactive groups: 0

Topological Properties
Globularity: 0.186339	Sterimol/B1: 2.46322	Sterimol/B2: 4.40463	Sterimol/B3: 6.46209
Sterimol/B4: 8.93934	Sterimol/L: 16.5561

Surface and Volume Properties
Accessible surface: 648.105	Positive charged surface: 505.542	Negative charged surface: 142.563	Volume: 360.875
Hydrophobic surface: 565.616	Hydrophilic surface: 82.489

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.