MMsINC Database Search


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MMsINC code: MMs01462398

Type: Neutral
Formula: C₂₃H₂₇NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1OC)\C=C\C(Oc1c(C)c(ccc1C)C)=O

InChI:

InChI=1/C23H27NO6S/c1-16-5-6-17(2)23(18(16)3)30-22(25)10-8-19-7-9-20(28-4)21(15-19)31(26,27)24-11-13-29-14-12-24/h5-10,15H,11-14H2,1-4H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.419 kcal/mol

Physical Properties
Molecular Weight: 445.536 g/mol	logS: -5.05504	SlogP: 3.26016	Reactive groups: 0

Topological Properties
Globularity: 0.0553247	Sterimol/B1: 3.14676	Sterimol/B2: 3.20764	Sterimol/B3: 5.42356
Sterimol/B4: 7.71424	Sterimol/L: 20.2986

Surface and Volume Properties
Accessible surface: 725.266	Positive charged surface: 468.382	Negative charged surface: 256.884	Volume: 415.875
Hydrophobic surface: 634.028	Hydrophilic surface: 91.238

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.