MMsINC Database Search


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MMsINC code: MMs00793761

Type: Neutral
Formula: C₁₇H₁₉NO₂S

SMILES:

S(c1ccccc1NC(=O)CCOCC)c1ccccc1

InChI:

InChI=1/C17H19NO2S/c1-2-20-13-12-17(19)18-15-10-6-7-11-16(15)21-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7525 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -4.784	SlogP: 4.2029	Reactive groups: 0

Topological Properties
Globularity: 0.0389716	Sterimol/B1: 2.45315	Sterimol/B2: 3.68885	Sterimol/B3: 3.68975
Sterimol/B4: 7.28532	Sterimol/L: 19.1539

Surface and Volume Properties
Accessible surface: 586.18	Positive charged surface: 373.959	Negative charged surface: 212.221	Volume: 299.375
Hydrophobic surface: 491.067	Hydrophilic surface: 95.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.