MMsINC Database Search


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MMsINC code: MMs01032039

Type: Neutral
Formula: C₂₀H₁₉NO₄S

SMILES:

s1c-2c(cc1C(=O)N(Cc1occc1)CCOC)COc1c-2cccc1

InChI:

InChI=1/C20H19NO4S/c1-23-10-8-21(12-15-5-4-9-24-15)20(22)18-11-14-13-25-17-7-3-2-6-16(17)19(14)26-18/h2-7,9,11H,8,10,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.078 kcal/mol

Physical Properties
Molecular Weight: 369.441 g/mol	logS: -5.46176	SlogP: 4.7221	Reactive groups: 0

Topological Properties
Globularity: 0.102287	Sterimol/B1: 2.15814	Sterimol/B2: 2.20075	Sterimol/B3: 5.86029
Sterimol/B4: 8.52406	Sterimol/L: 16.6702

Surface and Volume Properties
Accessible surface: 602.942	Positive charged surface: 388.662	Negative charged surface: 214.281	Volume: 341.625
Hydrophobic surface: 540.744	Hydrophilic surface: 62.198

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.