MMsINC Database Search


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MMsINC code: MMs01503000

Type: Neutral
Formula: C₂₃H₂₁NO₆S

SMILES:

S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(Oc1ccc(cc1)C(=O)C)=O

InChI:

InChI=1/C23H21NO6S/c1-16(25)17-7-11-21(12-8-17)30-23(26)18-5-4-6-22(15-18)31(27,28)24(2)19-9-13-20(29-3)14-10-19/h4-15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.174 kcal/mol

Physical Properties
Molecular Weight: 439.488 g/mol	logS: -5.59901	SlogP: 3.9421	Reactive groups: 0

Topological Properties
Globularity: 0.0532397	Sterimol/B1: 4.32074	Sterimol/B2: 4.67692	Sterimol/B3: 4.91729
Sterimol/B4: 5.39365	Sterimol/L: 22.6019

Surface and Volume Properties
Accessible surface: 713.04	Positive charged surface: 427.241	Negative charged surface: 285.799	Volume: 398.75
Hydrophobic surface: 583.459	Hydrophilic surface: 129.581

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.