MMsINC Database Search


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MMsINC code: MMs01170323

Type: Neutral
Formula: C₁₉H₃₃N₃O₂S

SMILES:

S1CC(NC12CCN(CC2)C(=O)C1CCCCC1)C(=O)NC(CC)C

InChI:

InChI=1/C19H33N3O2S/c1-3-14(2)20-17(23)16-13-25-19(21-16)9-11-22(12-10-19)18(24)15-7-5-4-6-8-15/h14-16,21H,3-13H2,1-2H3,(H,20,23)/t14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0727 kcal/mol

Physical Properties
Molecular Weight: 367.558 g/mol	logS: -4.0564	SlogP: 2.5051	Reactive groups: 0

Topological Properties
Globularity: 0.0651324	Sterimol/B1: 2.12432	Sterimol/B2: 4.32272	Sterimol/B3: 5.1199
Sterimol/B4: 5.71761	Sterimol/L: 18.8723

Surface and Volume Properties
Accessible surface: 646.229	Positive charged surface: 471.774	Negative charged surface: 174.454	Volume: 371.875
Hydrophobic surface: 504.294	Hydrophilic surface: 141.935

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.