MMsINC Database Search


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MMsINC code: MMs01331544

Type: Neutral
Formula: C₂₀H₁₇NO₅S

SMILES:

S(=O)(=O)(Nc1ccc(OCc2ccccc2)cc1)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C20H17NO5S/c22-20(23)16-7-4-8-19(13-16)27(24,25)21-17-9-11-18(12-10-17)26-14-15-5-2-1-3-6-15/h1-13,21H,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5744 kcal/mol

Physical Properties
Molecular Weight: 383.424 g/mol	logS: -4.8344	SlogP: 4.031	Reactive groups: 0

Topological Properties
Globularity: 0.0691117	Sterimol/B1: 3.53462	Sterimol/B2: 3.86814	Sterimol/B3: 4.18033
Sterimol/B4: 6.13184	Sterimol/L: 18.0964

Surface and Volume Properties
Accessible surface: 633.66	Positive charged surface: 335.712	Negative charged surface: 297.947	Volume: 340.75
Hydrophobic surface: 448.004	Hydrophilic surface: 185.656

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01331545
ENAMINE-ZINC03252567