ANALYTICONDISCOVERY-ZINC04151594

MMsINC code: MMs00029415

• Type: Neutral
• Formula: C₂₃H₃₀N₆O₇S₂
• SMILES: S(=O)(=O)(NC1CC(N(CC1)C(=O)CSCC(O)=O)C(=O)NC(Cc1ccccc1)C(=O)N)c1ncn(c1)C
• InChI: InChI=1/C23H30N6O7S2/c1-28-11-19(25-14-28)38(35,36)27-16-7-8-29(20(30)12-37-13-21(31)32)18(10-16)23(34)26-17(22(24)33)9-15-5-3-2-4-6-15/h2-6,11,14,16-18,27H,7-10,12-13H2,1H3,(H2,24,33)(H,26,34)(H,31,32)/t16-,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=159.954 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 566.66 g/mol
• logS: -3.91953
• SlogP: -0.55223
• Reactive groups: 0

Topological Properties

• Globularity: 0.0584242
• Sterimol/B1: 3.30035
• Sterimol/B2: 4.18628
• Sterimol/B3: 4.87276
• Sterimol/B4: 9.45362
• Sterimol/L: 21.0037

Surface and Volume Properties

• Accessible surface: 841.206
• Positive charged surface: 551.146
• Negative charged surface: 290.06
• Volume: 487.25
• Hydrophobic surface: 510.373
• Hydrophilic surface: 330.833

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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