MMsINC Database Search


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MMsINC code: MMs01082980

Type: Neutral
Formula: C₁₉H₂₁NO₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(Oc1ccc(OC)cc1)=O

InChI:

InChI=1/C19H21NO5S/c1-24-16-8-10-17(11-9-16)25-19(21)15-6-5-7-18(14-15)26(22,23)20-12-3-2-4-13-20/h5-11,14H,2-4,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7314 kcal/mol

Physical Properties
Molecular Weight: 375.445 g/mol	logS: -4.21703	SlogP: 3.089	Reactive groups: 0

Topological Properties
Globularity: 0.0400964	Sterimol/B1: 2.62188	Sterimol/B2: 2.84538	Sterimol/B3: 4.61172
Sterimol/B4: 8.01838	Sterimol/L: 18.5741

Surface and Volume Properties
Accessible surface: 633.249	Positive charged surface: 406.19	Negative charged surface: 227.059	Volume: 340.75
Hydrophobic surface: 537.048	Hydrophilic surface: 96.201

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.