MMsINC Database Search


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MMsINC code: MMs01783617

Type: Neutral
Formula: C₂₃H₂₅NO₆S

SMILES:

S(=O)(=O)(NCCC(Oc1cc2OC(=O)C=C(c2cc1)CCCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C23H25NO6S/c1-3-4-5-17-14-23(26)30-21-15-18(8-11-20(17)21)29-22(25)12-13-24-31(27,28)19-9-6-16(2)7-10-19/h6-11,14-15,24H,3-5,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2894 kcal/mol

Physical Properties
Molecular Weight: 443.52 g/mol	logS: -6.98138	SlogP: 3.76162	Reactive groups: 0

Topological Properties
Globularity: 0.0679567	Sterimol/B1: 2.28121	Sterimol/B2: 4.54314	Sterimol/B3: 5.77014
Sterimol/B4: 7.69827	Sterimol/L: 20.6509

Surface and Volume Properties
Accessible surface: 746.452	Positive charged surface: 434.285	Negative charged surface: 312.168	Volume: 408.5
Hydrophobic surface: 542.121	Hydrophilic surface: 204.331

Pharmacophoric Properties
Hydrogen bond donors: 1	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.