MMsINC Database Search


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MMsINC code: MMs01509526

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(Oc1ccc(cc1)C#N)=O

InChI:

InChI=1/C19H18N2O4S/c20-14-15-7-9-17(10-8-15)25-19(22)16-5-4-6-18(13-16)26(23,24)21-11-2-1-3-12-21/h4-10,13H,1-3,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4205 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -4.51758	SlogP: 2.95208	Reactive groups: 0

Topological Properties
Globularity: 0.0585212	Sterimol/B1: 2.40736	Sterimol/B2: 3.10304	Sterimol/B3: 4.94853
Sterimol/B4: 8.1006	Sterimol/L: 18.8804

Surface and Volume Properties
Accessible surface: 621.393	Positive charged surface: 351.37	Negative charged surface: 270.023	Volume: 335.75
Hydrophobic surface: 458.574	Hydrophilic surface: 162.819

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.