MMsINC Database Search


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MMsINC code: MMs02835104

Type: Neutral
Formula: C₂₁H₂₃NO₃S

SMILES:

S(=O)(=O)(\C(=C\c1ccc(OCCCCCC)cc1)\C#N)c1ccccc1

InChI:

InChI=1/C21H23NO3S/c1-2-3-4-8-15-25-19-13-11-18(12-14-19)16-21(17-22)26(23,24)20-9-6-5-7-10-20/h5-7,9-14,16H,2-4,8,15H2,1H3/b21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9446 kcal/mol

Physical Properties
Molecular Weight: 369.485 g/mol	logS: -6.36723	SlogP: 4.98408	Reactive groups: 0

Topological Properties
Globularity: 0.0303684	Sterimol/B1: 3.54181	Sterimol/B2: 4.21411	Sterimol/B3: 4.64687
Sterimol/B4: 4.97201	Sterimol/L: 22.0839

Surface and Volume Properties
Accessible surface: 683.755	Positive charged surface: 398.717	Negative charged surface: 285.038	Volume: 362.625
Hydrophobic surface: 549.443	Hydrophilic surface: 134.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.