MMsINC Database Search


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MMsINC code: MMs01032009

Type: Neutral
Formula: C₁₈H₁₉NO₂S

SMILES:

s1c-2c(cc1C(=O)N1CCCCCC1)COc1c-2cccc1

InChI:

InChI=1/C18H19NO2S/c20-18(19-9-5-1-2-6-10-19)16-11-13-12-21-15-8-4-3-7-14(15)17(13)22-16/h3-4,7-8,11H,1-2,5-6,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.509 kcal/mol

Physical Properties
Molecular Weight: 313.421 g/mol	logS: -4.75557	SlogP: 4.5901	Reactive groups: 0

Topological Properties
Globularity: 0.0421464	Sterimol/B1: 2.56213	Sterimol/B2: 3.28772	Sterimol/B3: 3.32477
Sterimol/B4: 7.31631	Sterimol/L: 15.5401

Surface and Volume Properties
Accessible surface: 509.391	Positive charged surface: 342.645	Negative charged surface: 166.746	Volume: 296.625
Hydrophobic surface: 453.843	Hydrophilic surface: 55.548

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.