MMsINC Database Search


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MMsINC code: MMs00715736

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

s1c2c(CCCCCC2)c(C(OCC)=O)c1NC(=O)c1ccncc1

InChI:

InChI=1/C19H22N2O3S/c1-2-24-19(23)16-14-7-5-3-4-6-8-15(14)25-18(16)21-17(22)13-9-11-20-12-10-13/h9-12H,2-8H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.531 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.88993	SlogP: 4.23104	Reactive groups: 0

Topological Properties
Globularity: 0.0555861	Sterimol/B1: 2.24253	Sterimol/B2: 2.4461	Sterimol/B3: 4.48641
Sterimol/B4: 9.84789	Sterimol/L: 15.8726

Surface and Volume Properties
Accessible surface: 607.521	Positive charged surface: 417.875	Negative charged surface: 189.645	Volume: 335.875
Hydrophobic surface: 506.428	Hydrophilic surface: 101.093

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.