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MMsINC code: MMs01192045

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S₂

SMILES:

S1CC(=O)N(C(C(=O)NCc2cccnc2)C)C1c1sccc1

InChI:

InChI=1/C16H17N3O2S2/c1-11(15(21)18-9-12-4-2-6-17-8-12)19-14(20)10-23-16(19)13-5-3-7-22-13/h2-8,11,16H,9-10H2,1H3,(H,18,21)/t11-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7374 kcal/mol

Physical Properties
Molecular Weight: 347.463 g/mol	logS: -3.26268	SlogP: 2.7839	Reactive groups: 0

Topological Properties
Globularity: 0.104259	Sterimol/B1: 1.969	Sterimol/B2: 4.985	Sterimol/B3: 5.50952
Sterimol/B4: 5.6229	Sterimol/L: 15.2398

Surface and Volume Properties
Accessible surface: 577.156	Positive charged surface: 347.046	Negative charged surface: 230.11	Volume: 310.5
Hydrophobic surface: 441.853	Hydrophilic surface: 135.303

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.