MMsINC Database Search


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MMsINC code: MMs01592904

Type: Neutral
Formula: C₂₁H₂₃NO₄S

SMILES:

S(=O)(=O)(\C(=C/c1cc(OCC(C)C)c(OC)cc1)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C21H23NO4S/c1-15(2)14-26-21-12-17(7-10-20(21)25-4)11-19(13-22)27(23,24)18-8-5-16(3)6-9-18/h5-12,15H,14H2,1-4H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.116 kcal/mol

Physical Properties
Molecular Weight: 385.484 g/mol	logS: -5.54764	SlogP: 4.3768	Reactive groups: 0

Topological Properties
Globularity: 0.0764866	Sterimol/B1: 2.27488	Sterimol/B2: 5.65746	Sterimol/B3: 6.30192
Sterimol/B4: 6.60798	Sterimol/L: 17.5187

Surface and Volume Properties
Accessible surface: 661.58	Positive charged surface: 403.647	Negative charged surface: 257.932	Volume: 369.25
Hydrophobic surface: 518.258	Hydrophilic surface: 143.322

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.