NCID-ZINC01659566

MMsINC code: MMs02297157

• Type: Neutral
• Formula: C₂₅H₂₂N₄O₅S
• SMILES: s1cccc1-c1nc2c(nc1Nc1ccc(cc1)CC(=O)NC(CCC(O)=O)C(O)=O)cccc2
• InChI: InChI=1/C25H22N4O5S/c30-21(27-19(25(33)34)11-12-22(31)32)14-15-7-9-16(10-8-15)26-24-23(20-6-3-13-35-20)28-17-4-1-2-5-18(17)29-24/h1-10,13,19H,11-12,14H2,(H,26,29)(H,27,30)(H,31,32)(H,33,34)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=136.296 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.54 g/mol
• logS: -4.91636
• SlogP: 4.07857
• Reactive groups: 0

Topological Properties

• Globularity: 0.0487081
• Sterimol/B1: 3.00004
• Sterimol/B2: 3.61044
• Sterimol/B3: 5.50902
• Sterimol/B4: 10.7315
• Sterimol/L: 20.6736

Surface and Volume Properties

• Accessible surface: 787.59
• Positive charged surface: 442.304
• Negative charged surface: 345.286
• Volume: 439
• Hydrophobic surface: 529.656
• Hydrophilic surface: 257.934

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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