MMsINC Database Search


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MMsINC code: MMs02848322

Type: Neutral
Formula: C₁₈H₂₃NO₂S

SMILES:

S(CCCNCCC(O)c1ccc(O)cc1)c1ccccc1

InChI:

InChI=1/C18H23NO2S/c20-16-9-7-15(8-10-16)18(21)11-13-19-12-4-14-22-17-5-2-1-3-6-17/h1-3,5-10,18-21H,4,11-14H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.872 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -3.78017	SlogP: 3.6832	Reactive groups: 0

Topological Properties
Globularity: 0.0275874	Sterimol/B1: 3.30189	Sterimol/B2: 3.56459	Sterimol/B3: 3.68175
Sterimol/B4: 4.57958	Sterimol/L: 21.7496

Surface and Volume Properties
Accessible surface: 629.883	Positive charged surface: 391.952	Negative charged surface: 237.931	Volume: 323.125
Hydrophobic surface: 489.257	Hydrophilic surface: 140.626

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02848323
PUBCHEM-ZINC02009451