MMsINC Database Search


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MMsINC code: MMs01191297

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

S1CC(=O)N(CC(=O)NCc2cccnc2)C1c1ccc(OC)cc1

InChI:

InChI=1/C18H19N3O3S/c1-24-15-6-4-14(5-7-15)18-21(17(23)12-25-18)11-16(22)20-10-13-3-2-8-19-9-13/h2-9,18H,10-12H2,1H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1153 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -3.17918	SlogP: 2.3425	Reactive groups: 0

Topological Properties
Globularity: 0.0944966	Sterimol/B1: 2.48913	Sterimol/B2: 2.5105	Sterimol/B3: 5.1208
Sterimol/B4: 9.995	Sterimol/L: 15.8652

Surface and Volume Properties
Accessible surface: 616.927	Positive charged surface: 418.612	Negative charged surface: 198.315	Volume: 330.5
Hydrophobic surface: 471.313	Hydrophilic surface: 145.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.