PUBCHEM-ZINC06592871

MMsINC code: MMs03811513

• Type: Neutral
• Formula: C₁₇H₂₄N₄O₃S₂
• SMILES: s1cc(nc1C(N)CCCC)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• InChI: InChI=1/C17H24N4O3S2/c1-2-3-4-14(18)17-21-15(11-25-17)16(22)20-10-9-12-5-7-13(8-6-12)26(19,23)24/h5-8,11,14H,2-4,9-10,18H2,1H3,(H,20,22)(H2,19,23,24)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=27.8538 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.536 g/mol
• logS: -3.6657
• SlogP: 2.04847
• Reactive groups: 0

Topological Properties

• Globularity: 0.033439
• Sterimol/B1: 2.19124
• Sterimol/B2: 3.38767
• Sterimol/B3: 3.71631
• Sterimol/B4: 8.52846
• Sterimol/L: 21.4148

Surface and Volume Properties

• Accessible surface: 696.527
• Positive charged surface: 425.74
• Negative charged surface: 270.787
• Volume: 359.25
• Hydrophobic surface: 435.318
• Hydrophilic surface: 261.209

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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