NIH-ZINC03006954

MMsINC code: MMs02525524

• Type: Ionized
• Formula: C₂₀H₂₅N₄O₅S₂+
• SMILES: s1c2c(CC[NH+](C2)C)c(C(=O)N)c1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
• InChI: InChI=1/C20H24N4O5S2/c1-23-7-6-15-16(12-23)30-20(17(15)18(21)25)22-19(26)13-2-4-14(5-3-13)31(27,28)24-8-10-29-11-9-24/h2-5H,6-12H2,1H3,(H2,21,25)(H,22,26)/p+1

Potential Energy
Epot(MMFF94)=63.0827 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 465.575 g/mol
• logS: -3.96089
• SlogP: -0.04263
• Reactive groups: 0

Topological Properties

• Globularity: 0.041417
• Sterimol/B1: 2.48216
• Sterimol/B2: 3.92606
• Sterimol/B3: 5.00501
• Sterimol/B4: 7.51689
• Sterimol/L: 20.7993

Surface and Volume Properties

• Accessible surface: 698.653
• Positive charged surface: 482.919
• Negative charged surface: 215.733
• Volume: 407
• Hydrophobic surface: 453.762
• Hydrophilic surface: 244.891

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 1
• 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