MMsINC Database Search


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MMsINC code: MMs00194488

Type: Neutral
Formula: C₂₁H₁₉NO₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C21H19NO5S/c1-27-17-11-13-18(14-12-17)28(25,26)22(15-16-7-3-2-4-8-16)20-10-6-5-9-19(20)21(23)24/h2-14H,15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.881 kcal/mol

Physical Properties
Molecular Weight: 397.451 g/mol	logS: -4.90998	SlogP: 4.0553	Reactive groups: 0

Topological Properties
Globularity: 0.0948902	Sterimol/B1: 2.9318	Sterimol/B2: 4.65715	Sterimol/B3: 4.69336
Sterimol/B4: 7.4085	Sterimol/L: 16.297

Surface and Volume Properties
Accessible surface: 596.931	Positive charged surface: 362.399	Negative charged surface: 234.532	Volume: 358.125
Hydrophobic surface: 494.107	Hydrophilic surface: 102.824

Pharmacophoric Properties
Hydrogen bond donors: 2	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.