MMsINC Database Search


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MMsINC code: MMs01503688

Type: Neutral
Formula: C₂₇H₂₃NO₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(OC)cc1)c1cc(ccc1)C(Oc1ccccc1)=O

InChI:

InChI=1/C27H23NO5S/c1-32-24-17-15-23(16-18-24)28(20-21-9-4-2-5-10-21)34(30,31)26-14-8-11-22(19-26)27(29)33-25-12-6-3-7-13-25/h2-19H,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.187 kcal/mol

Physical Properties
Molecular Weight: 473.549 g/mol	logS: -7.05464	SlogP: 5.5763	Reactive groups: 0

Topological Properties
Globularity: 0.0537829	Sterimol/B1: 2.54029	Sterimol/B2: 3.40569	Sterimol/B3: 4.35189
Sterimol/B4: 11.8909	Sterimol/L: 20.0159

Surface and Volume Properties
Accessible surface: 757.098	Positive charged surface: 436.121	Negative charged surface: 320.977	Volume: 442.5
Hydrophobic surface: 672.321	Hydrophilic surface: 84.777

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.