PUBCHEM-ZINC03871960

MMsINC code: MMs03080860

• Type: Neutral
• Formula: C₂₂H₂₃N₆O₇S₂+
• SMILES: s1cc(nc1N)/C(=N/OC(C(O)=O)(C)C)/C(=O)NC1C2SCC(C[n+]3ccccc3)=C(N2C1=O)C(O)=O
• InChI: InChI=1/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1/b26-13-/t14-,18-/m1/s1

Potential Energy
Epot(MMFF94)=183.715 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 547.593 g/mol
• logS: -4.30483
• SlogP: 0.3019
• Reactive groups: 0

Topological Properties

• Globularity: 0.0450316
• Sterimol/B1: 2.43656
• Sterimol/B2: 4.90024
• Sterimol/B3: 5.47331
• Sterimol/B4: 6.7228
• Sterimol/L: 20.5269

Surface and Volume Properties

• Accessible surface: 773.393
• Positive charged surface: 434.475
• Negative charged surface: 303.99
• Volume: 454.75
• Hydrophobic surface: 397.408
• Hydrophilic surface: 375.985

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0