MMsINC Database Search


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MMsINC code: MMs01299247

Type: Neutral
Formula: C₂₃H₂₃NO₄S

SMILES:

S1\C(=C/c2ccc(OC)cc2)\C(=O)N(CCOc2cc3CCCCc3cc2)C1=O

InChI:

InChI=1/C23H23NO4S/c1-27-19-9-6-16(7-10-19)14-21-22(25)24(23(26)29-21)12-13-28-20-11-8-17-4-2-3-5-18(17)15-20/h6-11,14-15H,2-5,12-13H2,1H3/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6196 kcal/mol

Physical Properties
Molecular Weight: 409.506 g/mol	logS: -6.75601	SlogP: 4.68924	Reactive groups: 0

Topological Properties
Globularity: 0.0692093	Sterimol/B1: 2.21791	Sterimol/B2: 3.80123	Sterimol/B3: 5.26168
Sterimol/B4: 8.51393	Sterimol/L: 19.4976

Surface and Volume Properties
Accessible surface: 686.61	Positive charged surface: 447.677	Negative charged surface: 238.933	Volume: 381.375
Hydrophobic surface: 578.331	Hydrophilic surface: 108.279

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.