MMsINC Database Search


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MMsINC code: MMs00727067

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(C(C(=O)NCCCOC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO2S/c1-21-14-8-13-19-18(20)17(15-9-4-2-5-10-15)22-16-11-6-3-7-12-16/h2-7,9-12,17H,8,13-14H2,1H3,(H,19,20)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0955 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.69116	SlogP: 3.7682	Reactive groups: 0

Topological Properties
Globularity: 0.0986135	Sterimol/B1: 3.56251	Sterimol/B2: 3.76701	Sterimol/B3: 6.47734
Sterimol/B4: 8.01661	Sterimol/L: 15.1851

Surface and Volume Properties
Accessible surface: 601.878	Positive charged surface: 391.171	Negative charged surface: 210.707	Volume: 316.875
Hydrophobic surface: 540.696	Hydrophilic surface: 61.182

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