FDA-ZINC03830420

MMsINC code: MMs01726250

• Type: Ionized
• Formula: C₁₅H₁₆N₇O₅S₃-
• SMILES: S1C2N(C(=O)C2(OC)NC(=O)CSCC#N)C(C(=O)[O-])=C(C1)CSc1nnnn1C
• InChI: InChI=1/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/p-1/t13-,15+/m0/s1

Potential Energy
Epot(MMFF94)=69.6709 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.535 g/mol
• logS: -4.66715
• SlogP: -1.70382
• Reactive groups: 0

Topological Properties

• Globularity: 0.102892
• Sterimol/B1: 3.07732
• Sterimol/B2: 5.07808
• Sterimol/B3: 5.41695
• Sterimol/B4: 8.88856
• Sterimol/L: 16.2307

Surface and Volume Properties

• Accessible surface: 657.254
• Positive charged surface: 326.281
• Negative charged surface: 280.831
• Volume: 380
• Hydrophobic surface: 292.418
• Hydrophilic surface: 364.836

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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