MMsINC Database Search


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MMsINC code: MMs00982069

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

S1N(CC(=O)NCc2ccccc2OC)C(=O)c2c1nc(cc2C)C

InChI:

InChI=1/C18H19N3O3S/c1-11-8-12(2)20-17-16(11)18(23)21(25-17)10-15(22)19-9-13-6-4-5-7-14(13)24-3/h4-8H,9-10H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6149 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -4.53846	SlogP: 2.75274	Reactive groups: 0

Topological Properties
Globularity: 0.0270367	Sterimol/B1: 2.59165	Sterimol/B2: 2.86136	Sterimol/B3: 3.77847
Sterimol/B4: 6.91432	Sterimol/L: 19.1919

Surface and Volume Properties
Accessible surface: 632.384	Positive charged surface: 406.311	Negative charged surface: 226.073	Volume: 329.75
Hydrophobic surface: 530.445	Hydrophilic surface: 101.939

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.