ANALYTICONDISCOVERY-ZINC03839811

MMsINC code: MMs00026794

• Type: Neutral
• Formula: C₂₁H₂₄N₄O₅S
• SMILES: S(CC(=O)NC1CC2N(CC1)C(=O)C(NC2=O)Cc1c2c([nH]c1)cccc2)CC(O)=O
• InChI: InChI=1/C21H24N4O5S/c26-18(10-31-11-19(27)28)23-13-5-6-25-17(8-13)20(29)24-16(21(25)30)7-12-9-22-15-4-2-1-3-14(12)15/h1-4,9,13,16-17,22H,5-8,10-11H2,(H,23,26)(H,24,29)(H,27,28)/t13-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=127.521 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.512 g/mol
• logS: -3.81047
• SlogP: 0.50237
• Reactive groups: 0

Topological Properties

• Globularity: 0.0219357
• Sterimol/B1: 3.18357
• Sterimol/B2: 3.55113
• Sterimol/B3: 3.63882
• Sterimol/B4: 5.79896
• Sterimol/L: 24.3724

Surface and Volume Properties

• Accessible surface: 709.669
• Positive charged surface: 438.499
• Negative charged surface: 266.464
• Volume: 393.75
• Hydrophobic surface: 401.21
• Hydrophilic surface: 308.459

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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