ANALYTICONDISCOVERY-ZINC04151571

MMsINC code: MMs00029392

• Type: Neutral
• Formula: C₂₃H₂₉N₇O₅S₂
• SMILES: s1cccc1CC(NC(=O)C1N(CCC(NS(=O)(=O)c2ncn(c2)C)C1)C(=O)c1n(ccc1)C)C(=O)N
• InChI: InChI=1/C23H29N7O5S2/c1-28-13-20(25-14-28)37(34,35)27-15-7-9-30(23(33)18-6-3-8-29(18)2)19(11-15)22(32)26-17(21(24)31)12-16-5-4-10-36-16/h3-6,8,10,13-15,17,19,27H,7,9,11-12H2,1-2H3,(H2,24,31)(H,26,32)/t15-,17-,19-/m0/s1

Potential Energy
Epot(MMFF94)=233.733 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 547.661 g/mol
• logS: -2.99653
• SlogP: 0.70297
• Reactive groups: 0

Topological Properties

• Globularity: 0.222012
• Sterimol/B1: 3.72133
• Sterimol/B2: 4.91449
• Sterimol/B3: 6.62509
• Sterimol/B4: 7.57394
• Sterimol/L: 16.2198

Surface and Volume Properties

• Accessible surface: 736.66
• Positive charged surface: 469.532
• Negative charged surface: 267.128
• Volume: 465.375
• Hydrophobic surface: 511.961
• Hydrophilic surface: 224.699

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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