MMsINC Database Search


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MMsINC code: MMs01995214

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S(=O)(=O)(NC1CCCCCC1)c1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C18H23NO3S/c1-22-17-12-13-18(16-11-7-6-10-15(16)17)23(20,21)19-14-8-4-2-3-5-9-14/h6-7,10-14,19H,2-5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6345 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -5.13748	SlogP: 3.8495	Reactive groups: 0

Topological Properties
Globularity: 0.21592	Sterimol/B1: 2.02757	Sterimol/B2: 3.98041	Sterimol/B3: 5.35513
Sterimol/B4: 8.61656	Sterimol/L: 13.0979

Surface and Volume Properties
Accessible surface: 542.144	Positive charged surface: 361.17	Negative charged surface: 174.967	Volume: 315.875
Hydrophobic surface: 470.266	Hydrophilic surface: 71.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.