MMsINC Database Search


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MMsINC code: MMs00387351

Type: Neutral
Formula: C₁₉H₂₂N₄O₃S

SMILES:

S(CC(=O)Nc1ccccc1OCC)c1nnc(n1CC)-c1ccoc1C

InChI:

InChI=1/C19H22N4O3S/c1-4-23-18(14-10-11-26-13(14)3)21-22-19(23)27-12-17(24)20-15-8-6-7-9-16(15)25-5-2/h6-11H,4-5,12H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3501 kcal/mol

Physical Properties
Molecular Weight: 386.476 g/mol	logS: -6.79946	SlogP: 4.26232	Reactive groups: 0

Topological Properties
Globularity: 0.0350307	Sterimol/B1: 2.89137	Sterimol/B2: 3.87743	Sterimol/B3: 4.17325
Sterimol/B4: 7.82431	Sterimol/L: 19.1797

Surface and Volume Properties
Accessible surface: 678.902	Positive charged surface: 409.728	Negative charged surface: 269.174	Volume: 363.75
Hydrophobic surface: 514.684	Hydrophilic surface: 164.218

Pharmacophoric Properties
Hydrogen bond donors: 1	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.