MMsINC Database Search


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MMsINC code: MMs00181398

Type: Neutral
Formula: C₁₈H₁₇NO₅S

SMILES:

S(=O)(=O)(Nc1cc2c(oc(C)c2C(=O)C)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C18H17NO5S/c1-11(20)18-12(2)24-17-9-4-13(10-16(17)18)19-25(21,22)15-7-5-14(23-3)6-8-15/h4-10,19H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7048 kcal/mol

Physical Properties
Molecular Weight: 359.402 g/mol	logS: -5.16809	SlogP: 3.75322	Reactive groups: 0

Topological Properties
Globularity: 0.183334	Sterimol/B1: 2.57354	Sterimol/B2: 4.09663	Sterimol/B3: 6.196
Sterimol/B4: 6.843	Sterimol/L: 14.7004

Surface and Volume Properties
Accessible surface: 589.964	Positive charged surface: 337.757	Negative charged surface: 248.299	Volume: 318.375
Hydrophobic surface: 453.875	Hydrophilic surface: 136.089

Pharmacophoric Properties
Hydrogen bond donors: 1	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.