MMsINC Database Search


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MMsINC code: MMs02609743

Type: Neutral
Formula: C₁₅H₂₃NO₃S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(O)CCN1CCCCC1

InChI:

InChI=1/C15H23NO3S/c1-20(18,19)14-7-5-13(6-8-14)15(17)9-12-16-10-3-2-4-11-16/h5-8,15,17H,2-4,9-12H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7006 kcal/mol

Physical Properties
Molecular Weight: 297.419 g/mol	logS: -2.1504	SlogP: 2.095	Reactive groups: 0

Topological Properties
Globularity: 0.0693966	Sterimol/B1: 2.28255	Sterimol/B2: 2.73534	Sterimol/B3: 4.50899
Sterimol/B4: 6.90339	Sterimol/L: 16.2035

Surface and Volume Properties
Accessible surface: 541.334	Positive charged surface: 359.308	Negative charged surface: 182.026	Volume: 287.625
Hydrophobic surface: 437.837	Hydrophilic surface: 103.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02609744
PEAKDALE-ZINC01496019