MMsINC Database Search


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MMsINC code: MMs01531148

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S

SMILES:

s1c2cc(OCC)ccc2nc1NC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C19H19N3O4S/c1-3-25-14-9-10-15-16(11-14)27-19(21-15)22-18(24)20-13-7-5-12(6-8-13)17(23)26-4-2/h5-11H,3-4H2,1-2H3,(H2,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0673 kcal/mol

Physical Properties
Molecular Weight: 385.444 g/mol	logS: -5.62543	SlogP: 4.5157	Reactive groups: 0

Topological Properties
Globularity: 0.0102898	Sterimol/B1: 2.65129	Sterimol/B2: 3.14862	Sterimol/B3: 3.63104
Sterimol/B4: 7.14024	Sterimol/L: 21.2519

Surface and Volume Properties
Accessible surface: 686.416	Positive charged surface: 428.558	Negative charged surface: 257.858	Volume: 350.75
Hydrophobic surface: 502.322	Hydrophilic surface: 184.094

Pharmacophoric Properties
Hydrogen bond donors: 2	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.