NCID-ZINC04962355

MMsINC code: MMs02419046

• Type: Neutral
• Formula: C₁₇H₂₂N₄O₈S
• SMILES: S(Cc1cc([N+](=O)[O-])ccc1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C17H22N4O8S/c18-12(17(26)27)4-5-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-2-1-3-11(6-10)21(28)29/h1-3,6,12-13H,4-5,7-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=96.4877 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.449 g/mol
• logS: -3.25242
• SlogP: -0.0279
• Reactive groups: 0

Topological Properties

• Globularity: 0.074706
• Sterimol/B1: 2.61735
• Sterimol/B2: 3.6587
• Sterimol/B3: 5.88582
• Sterimol/B4: 12.3346
• Sterimol/L: 18.3615

Surface and Volume Properties

• Accessible surface: 743.082
• Positive charged surface: 418.95
• Negative charged surface: 324.132
• Volume: 374.5
• Hydrophobic surface: 309.066
• Hydrophilic surface: 434.016

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0