MMsINC Database Search


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MMsINC code: MMs01684484

Type: Neutral
Formula: C₂₁H₁₉NO₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1ccccc1)c1ccc(cc1)CCC(O)=O

InChI:

InChI=1/C21H19NO4S/c23-21(24)15-8-16-6-13-20(14-7-16)27(25,26)22-19-11-9-18(10-12-19)17-4-2-1-3-5-17/h1-7,9-14,22H,8,15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3935 kcal/mol

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -5.38589	SlogP: 4.17157	Reactive groups: 0

Topological Properties
Globularity: 0.0947575	Sterimol/B1: 2.43368	Sterimol/B2: 3.7712	Sterimol/B3: 3.92044
Sterimol/B4: 9.20276	Sterimol/L: 17.4128

Surface and Volume Properties
Accessible surface: 632.163	Positive charged surface: 327.013	Negative charged surface: 294.065	Volume: 345.625
Hydrophobic surface: 451.744	Hydrophilic surface: 180.419

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01684485
ENAMINE-ZINC06604467