PUBCHEM-ZINC03644826

MMsINC code: MMs03032536

• Type: Neutral
• Formula: C₁₉H₂₂N₄O₆S₂
• SMILES: S(=O)(=O)(N)c1ccc(N2N(C(=O)C(CCCC)C2=O)c2ccc(S(=O)(=O)N)cc2)cc1
• InChI: InChI=1/C19H22N4O6S2/c1-2-3-4-17-18(24)22(13-5-9-15(10-6-13)30(20,26)27)23(19(17)25)14-7-11-16(12-8-14)31(21,28)29/h5-12,17H,2-4H2,1H3,(H2,20,26,27)(H2,21,28,29)

Potential Energy
Epot(MMFF94)=48.8048 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.539 g/mol
• logS: -5.71475
• SlogP: 1.0826
• Reactive groups: 0

Topological Properties

• Globularity: 0.0778288
• Sterimol/B1: 3.00755
• Sterimol/B2: 4.16683
• Sterimol/B3: 6.26381
• Sterimol/B4: 7.93322
• Sterimol/L: 17.1105

Surface and Volume Properties

• Accessible surface: 696.275
• Positive charged surface: 390.11
• Negative charged surface: 306.165
• Volume: 385.25
• Hydrophobic surface: 352.763
• Hydrophilic surface: 343.512

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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