MMsINC Database Search


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MMsINC code: MMs01511831

Type: Neutral
Formula: C₂₁H₁₉NO₅S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(Oc1ccc(Oc2ccccc2)cc1)=O

InChI:

InChI=1/C21H19NO5S/c1-22(2)28(24,25)20-14-8-16(9-15-20)21(23)27-19-12-10-18(11-13-19)26-17-6-4-3-5-7-17/h3-15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2705 kcal/mol

Physical Properties
Molecular Weight: 397.451 g/mol	logS: -5.19521	SlogP: 3.9484	Reactive groups: 0

Topological Properties
Globularity: 0.047953	Sterimol/B1: 2.34683	Sterimol/B2: 2.82213	Sterimol/B3: 5.0984
Sterimol/B4: 6.70827	Sterimol/L: 19.8304

Surface and Volume Properties
Accessible surface: 668.222	Positive charged surface: 391.221	Negative charged surface: 277.001	Volume: 361.75
Hydrophobic surface: 579.622	Hydrophilic surface: 88.6

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.