MMsINC Database Search


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MMsINC code: MMs01624883

Type: Neutral
Formula: C₁₉H₁₇NO₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(Oc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C19H17NO4S/c1-20(2)25(22,23)16-10-5-9-15(13-16)19(21)24-18-12-6-8-14-7-3-4-11-17(14)18/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8452 kcal/mol

Physical Properties
Molecular Weight: 355.414 g/mol	logS: -5.29038	SlogP: 3.3093	Reactive groups: 0

Topological Properties
Globularity: 0.0827134	Sterimol/B1: 2.78739	Sterimol/B2: 3.16416	Sterimol/B3: 5.20377
Sterimol/B4: 6.64244	Sterimol/L: 16.3654

Surface and Volume Properties
Accessible surface: 596.273	Positive charged surface: 340.215	Negative charged surface: 247.959	Volume: 323.75
Hydrophobic surface: 513.075	Hydrophilic surface: 83.198

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.