MMsINC Database Search


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MMsINC code: MMs01589784

Type: Neutral
Formula: C₁₉H₂₅NO₄S

SMILES:

S(=O)(=O)(NCCc1cc(OC)c(OC)cc1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C19H25NO4S/c1-13-10-14(2)19(15(3)11-13)25(21,22)20-9-8-16-6-7-17(23-4)18(12-16)24-5/h6-7,10-12,20H,8-9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0138 kcal/mol

Physical Properties
Molecular Weight: 363.478 g/mol	logS: -3.94785	SlogP: 3.15003	Reactive groups: 0

Topological Properties
Globularity: 0.17387	Sterimol/B1: 2.20999	Sterimol/B2: 3.86031	Sterimol/B3: 5.48277
Sterimol/B4: 8.08774	Sterimol/L: 16.16

Surface and Volume Properties
Accessible surface: 635.849	Positive charged surface: 432.908	Negative charged surface: 202.941	Volume: 347.125
Hydrophobic surface: 553.915	Hydrophilic surface: 81.934

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.