PUBCHEM-ZINC06562886

MMsINC code: MMs03796869

• Type: Neutral
• Formula: C₁₇H₂₂N₄O₅S
• SMILES: S(CC(NC(=O)C)C(=O)N1CC(CCC1)C(=O)N)c1cc([N+](=O)[O-])ccc1
• InChI: InChI=1/C17H22N4O5S/c1-11(22)19-15(10-27-14-6-2-5-13(8-14)21(25)26)17(24)20-7-3-4-12(9-20)16(18)23/h2,5-6,8,12,15H,3-4,7,9-10H2,1H3,(H2,18,23)(H,19,22)/t12-,15-/m0/s1

Potential Energy
Epot(MMFF94)=89.5072 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.452 g/mol
• logS: -4.03044
• SlogP: 0.9155
• Reactive groups: 0

Topological Properties

• Globularity: 0.100684
• Sterimol/B1: 2.17092
• Sterimol/B2: 2.58066
• Sterimol/B3: 5.04712
• Sterimol/B4: 9.62361
• Sterimol/L: 17.1625

Surface and Volume Properties

• Accessible surface: 633.881
• Positive charged surface: 360.572
• Negative charged surface: 273.309
• Volume: 348.875
• Hydrophobic surface: 367.256
• Hydrophilic surface: 266.625

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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