ANALYTICONDISCOVERY-ZINC05414710

MMsINC code: MMs00037011

• Type: Neutral
• Formula: C₁₇H₂₃N₅O₅S
• SMILES: S(=O)(=O)(N1CC(N(CC1)C(=O)c1cccnc1)C(=O)NC1CCCNC1=O)C
• InChI: InChI=1/C17H23N5O5S/c1-28(26,27)21-8-9-22(17(25)12-4-2-6-18-10-12)14(11-21)16(24)20-13-5-3-7-19-15(13)23/h2,4,6,10,13-14H,3,5,7-9,11H2,1H3,(H,19,23)(H,20,24)/t13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=113.652 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.467 g/mol
• logS: -1.09728
• SlogP: -1.4376
• Reactive groups: 0

Topological Properties

• Globularity: 0.0955955
• Sterimol/B1: 2.32734
• Sterimol/B2: 3.85573
• Sterimol/B3: 4.03247
• Sterimol/B4: 9.92042
• Sterimol/L: 16.5595

Surface and Volume Properties

• Accessible surface: 622.632
• Positive charged surface: 438.147
• Negative charged surface: 184.485
• Volume: 353
• Hydrophobic surface: 445.825
• Hydrophilic surface: 176.807

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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