MMsINC Database Search


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MMsINC code: MMs01503682

Type: Neutral
Formula: C₁₉H₂₁NO₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(cc1)C(Oc1ccccc1)=O

InChI:

InChI=1/C19H21NO4S/c1-15-11-13-20(14-12-15)25(22,23)18-9-7-16(8-10-18)19(21)24-17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2937 kcal/mol

Physical Properties
Molecular Weight: 359.446 g/mol	logS: -4.68187	SlogP: 3.3264	Reactive groups: 0

Topological Properties
Globularity: 0.0505888	Sterimol/B1: 3.10683	Sterimol/B2: 3.14455	Sterimol/B3: 4.72805
Sterimol/B4: 5.96809	Sterimol/L: 19.5734

Surface and Volume Properties
Accessible surface: 616.144	Positive charged surface: 367.044	Negative charged surface: 249.1	Volume: 332.75
Hydrophobic surface: 512.884	Hydrophilic surface: 103.26

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.