MMsINC Database Search


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MMsINC code: MMs01031993

Type: Neutral
Formula: C₁₈H₁₉NO₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)N1CCCCC1)cccc3C

InChI:

InChI=1/C18H19NO2S/c1-12-6-5-7-14-16(12)17-13(11-21-14)10-15(22-17)18(20)19-8-3-2-4-9-19/h5-7,10H,2-4,8-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.203 kcal/mol

Physical Properties
Molecular Weight: 313.421 g/mol	logS: -5.02772	SlogP: 4.50842	Reactive groups: 0

Topological Properties
Globularity: 0.0650692	Sterimol/B1: 2.17216	Sterimol/B2: 2.24384	Sterimol/B3: 4.50964
Sterimol/B4: 7.36892	Sterimol/L: 15.906

Surface and Volume Properties
Accessible surface: 534.254	Positive charged surface: 357.327	Negative charged surface: 176.928	Volume: 295.125
Hydrophobic surface: 474.902	Hydrophilic surface: 59.352

Pharmacophoric Properties
Hydrogen bond donors: 0	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.