PUBCHEM-ZINC05116006

MMsINC code: MMs03203805

• Type: Neutral
• Formula: C₁₃H₂₃N₄O₅S+
• SMILES: S(CC(O)C(N)C(O)=O)c1[nH]c(cn1)CC([N+](C)(C)C)C(O)=O
• InChI: InChI=1/C13H22N4O5S/c1-17(2,3)8(11(19)20)4-7-5-15-13(16-7)23-6-9(18)10(14)12(21)22/h5,8-10,18H,4,6,14H2,1-3H3,(H2-,15,16,19,20,21,22)/p+1/t8-,9+,10-/m0/s1

Potential Energy
Epot(MMFF94)=140.161 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.416 g/mol
• logS: -1.0482
• SlogP: -1.02353
• Reactive groups: 0

Topological Properties

• Globularity: 0.0624315
• Sterimol/B1: 2.79581
• Sterimol/B2: 2.97868
• Sterimol/B3: 4.70457
• Sterimol/B4: 5.11458
• Sterimol/L: 17.91

Surface and Volume Properties

• Accessible surface: 572.036
• Positive charged surface: 410.042
• Negative charged surface: 161.995
• Volume: 306.25
• Hydrophobic surface: 210.492
• Hydrophilic surface: 361.544

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 1
• 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