CHEMDIV-ZINC02964463

MMsINC code: MMs00898999

• Type: Ionized
• Formula: C₂₇H₂₄N₅O₄S₂-
• SMILES: S(CC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1)C=1N2C(=NC(Cc3ccccc3)C2=O)c2c(N=1)cccc2
• InChI: InChI=1/C27H25N5O4S2/c28-38(35,36)20-12-10-18(11-13-20)14-15-29-24(33)17-37-27-31-22-9-5-4-8-21(22)25-30-23(26(34)32(25)27)16-19-6-2-1-3-7-19/h1-13,23H,14-17H2,(H3,28,29,33,35,36)/p-1/t23-/m0/s1

Potential Energy
Epot(MMFF94)=78.8166 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 546.652 g/mol
• logS: -7.84653
• SlogP: 2.95144
• Reactive groups: 0

Topological Properties

• Globularity: 0.014183
• Sterimol/B1: 3.25822
• Sterimol/B2: 3.29287
• Sterimol/B3: 3.33174
• Sterimol/B4: 10.513
• Sterimol/L: 26.1766

Surface and Volume Properties

• Accessible surface: 866.411
• Positive charged surface: 458.903
• Negative charged surface: 407.508
• Volume: 488.125
• Hydrophobic surface: 627.551
• Hydrophilic surface: 238.86

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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