MMsINC Database Search


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MMsINC code: MMs01508505

Type: Neutral
Formula: C₂₅H₂₁NO₅S

SMILES:

S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(Oc1cc2c(cc1)cccc2)=O

InChI:

InChI=1/C25H21NO5S/c1-26(21-11-14-22(30-2)15-12-21)32(28,29)24-9-5-8-20(17-24)25(27)31-23-13-10-18-6-3-4-7-19(18)16-23/h3-17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.472 kcal/mol

Physical Properties
Molecular Weight: 447.511 g/mol	logS: -7.16462	SlogP: 4.8927	Reactive groups: 0

Topological Properties
Globularity: 0.0539286	Sterimol/B1: 2.09623	Sterimol/B2: 4.35945	Sterimol/B3: 4.57945
Sterimol/B4: 7.72098	Sterimol/L: 22.2041

Surface and Volume Properties
Accessible surface: 724.763	Positive charged surface: 414.154	Negative charged surface: 299.293	Volume: 409.375
Hydrophobic surface: 628.728	Hydrophilic surface: 96.035

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.