MMsINC Database Search


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MMsINC code: MMs02736547

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S1CC(N(C(=O)c2ccccc2)C1CC)C(=O)NCc1cccnc1

InChI:

InChI=1/C19H21N3O2S/c1-2-17-22(19(24)15-8-4-3-5-9-15)16(13-25-17)18(23)21-12-14-7-6-10-20-11-14/h3-11,16-17H,2,12-13H2,1H3,(H,21,23)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.311 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -3.65778	SlogP: 2.9581	Reactive groups: 0

Topological Properties
Globularity: 0.0670245	Sterimol/B1: 2.3185	Sterimol/B2: 2.52546	Sterimol/B3: 5.52056
Sterimol/B4: 7.51032	Sterimol/L: 18.2571

Surface and Volume Properties
Accessible surface: 588.624	Positive charged surface: 372.079	Negative charged surface: 216.545	Volume: 335.375
Hydrophobic surface: 459.344	Hydrophilic surface: 129.28

Pharmacophoric Properties
Hydrogen bond donors: 1	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.