MMsINC Database Search


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MMsINC code: MMs01507631

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

S1\C(=C/c2cc3OCOc3cc2)\C(=O)N(CCNC(=O)C2CCCC2)C1=O

InChI:

InChI=1/C19H20N2O5S/c22-17(13-3-1-2-4-13)20-7-8-21-18(23)16(27-19(21)24)10-12-5-6-14-15(9-12)26-11-25-14/h5-6,9-10,13H,1-4,7-8,11H2,(H,20,22)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4865 kcal/mol

Physical Properties
Molecular Weight: 388.444 g/mol	logS: -4.45164	SlogP: 2.758	Reactive groups: 0

Topological Properties
Globularity: 0.0272822	Sterimol/B1: 2.4909	Sterimol/B2: 3.39923	Sterimol/B3: 3.50472
Sterimol/B4: 6.85026	Sterimol/L: 21.0673

Surface and Volume Properties
Accessible surface: 645.07	Positive charged surface: 412.987	Negative charged surface: 232.083	Volume: 346.25
Hydrophobic surface: 444.812	Hydrophilic surface: 200.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.