SIAL-ZINC04533734

MMsINC code: MMs03918835

• Type: Neutral
• Formula: C₁₈H₂₄N₆O₇S
• SMILES: S(CC(=O)c1ccc(NN=N)cc1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C18H24N6O7S/c19-12(18(30)31)5-6-15(26)22-13(17(29)21-7-16(27)28)8-32-9-14(25)10-1-3-11(4-2-10)23-24-20/h1-4,12-13H,5-9,19H2,(H2,20,23)(H,21,29)(H,22,26)(H,27,28)(H,30,31)/t12-,13-/m1/s1

Potential Energy
Epot(MMFF94)=101.967 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.491 g/mol
• logS: -2.66576
• SlogP: -0.16193
• Reactive groups: 0

Topological Properties

• Globularity: 0.0339037
• Sterimol/B1: 2.17836
• Sterimol/B2: 3.7189
• Sterimol/B3: 4.86132
• Sterimol/B4: 11.8255
• Sterimol/L: 22.5257

Surface and Volume Properties

• Accessible surface: 787.194
• Positive charged surface: 465.023
• Negative charged surface: 322.171
• Volume: 406.375
• Hydrophobic surface: 318.513
• Hydrophilic surface: 468.681

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0