MMsINC Database Search


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MMsINC code: MMs00447830

Type: Neutral
Formula: C₁₇H₁₉NO₆S

SMILES:

S(=O)(=O)(C)c1ccc(C(OC=2C=C(N(C)C(=O)C=2)C)=O)c(C)c1OC

InChI:

InChI=1/C17H19NO6S/c1-10-8-12(9-15(19)18(10)3)24-17(20)13-6-7-14(25(5,21)22)16(23-4)11(13)2/h6-9H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.993 kcal/mol

Physical Properties
Molecular Weight: 365.406 g/mol	logS: -3.39214	SlogP: 1.82362	Reactive groups: 0

Topological Properties
Globularity: 0.0481748	Sterimol/B1: 2.3642	Sterimol/B2: 2.94576	Sterimol/B3: 4.18953
Sterimol/B4: 5.82327	Sterimol/L: 17.3424

Surface and Volume Properties
Accessible surface: 594.144	Positive charged surface: 366.992	Negative charged surface: 227.151	Volume: 321.875
Hydrophobic surface: 473.746	Hydrophilic surface: 120.398

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.