CHEMBLOCK-ZINC04770490

MMsINC code: MMs00578188

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₄S
• SMILES: S(=O)(=O)(C)c1cc(NC(=O)CCCCCC2NC(=O)NC2C)ccc1
• InChI: InChI=1/C17H25N3O4S/c1-12-15(20-17(22)18-12)9-4-3-5-10-16(21)19-13-7-6-8-14(11-13)25(2,23)24/h6-8,11-12,15H,3-5,9-10H2,1-2H3,(H,19,21)(H2,18,20,22)/t12-,15+/m0/s1

Potential Energy
Epot(MMFF94)=53.0234 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.47 g/mol
• logS: -3.21995
• SlogP: 2.049
• Reactive groups: 0

Topological Properties

• Globularity: 0.0302107
• Sterimol/B1: 2.0119
• Sterimol/B2: 2.55975
• Sterimol/B3: 4.88524
• Sterimol/B4: 6.10343
• Sterimol/L: 20.9649

Surface and Volume Properties

• Accessible surface: 654.043
• Positive charged surface: 416.105
• Negative charged surface: 237.938
• Volume: 340.375
• Hydrophobic surface: 419.019
• Hydrophilic surface: 235.024

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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