MMsINC Database Search


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MMsINC code: MMs01553837

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NCCC)=O

InChI:

InChI=1/C19H18N2O3S/c1-2-9-20-18(22)12-24-19(23)14-11-16(17-8-5-10-25-17)21-15-7-4-3-6-13(14)15/h3-8,10-11H,2,9,12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6956 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -5.07443	SlogP: 3.6463	Reactive groups: 0

Topological Properties
Globularity: 0.00702832	Sterimol/B1: 2.42559	Sterimol/B2: 2.61189	Sterimol/B3: 6.70903
Sterimol/B4: 7.2426	Sterimol/L: 18.175

Surface and Volume Properties
Accessible surface: 641.077	Positive charged surface: 365.895	Negative charged surface: 269.224	Volume: 333.125
Hydrophobic surface: 514.256	Hydrophilic surface: 126.821

Pharmacophoric Properties
Hydrogen bond donors: 1	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.