ENAMINE-ZINC05560640

MMsINC code: MMs01623607

• Type: Neutral
• Formula: C₁₇H₂₇N₃O₂S₂
• SMILES: S(=O)(=O)(N(C)C)c1cc(NC(=S)NC2CCCC(C)C2C)ccc1
• InChI: InChI=1/C17H27N3O2S2/c1-12-7-5-10-16(13(12)2)19-17(23)18-14-8-6-9-15(11-14)24(21,22)20(3)4/h6,8-9,11-13,16H,5,7,10H2,1-4H3,(H2,18,19,23)/t12-,13+,16+/m0/s1

Potential Energy
Epot(MMFF94)=79.8769 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.554 g/mol
• logS: -4.74652
• SlogP: 3.048
• Reactive groups: 0

Topological Properties

• Globularity: 0.0392752
• Sterimol/B1: 2.78977
• Sterimol/B2: 3.59446
• Sterimol/B3: 3.88981
• Sterimol/B4: 6.65655
• Sterimol/L: 18.5297

Surface and Volume Properties

• Accessible surface: 621.322
• Positive charged surface: 424.764
• Negative charged surface: 196.558
• Volume: 350.625
• Hydrophobic surface: 454.791
• Hydrophilic surface: 166.531

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1