ENAMINE-ZINC02657011

MMsINC code: MMs01279663

• Type: Neutral
• Formula: C₂₆H₂₂N₄O₇S₃
• SMILES: S1\C(=C\c2sccc2)\C(=O)N(CCNC(=O)C2N(S(=O)(=O)c3ccccc3[N+](=O)[O-])Cc3c(C2)cccc3)C1=O
• InChI: InChI=1/C26H22N4O7S3/c31-24(27-11-12-28-25(32)22(39-26(28)33)15-19-8-5-13-38-19)21-14-17-6-1-2-7-18(17)16-29(21)40(36,37)23-10-4-3-9-20(23)30(34)35/h1-10,13,15,21H,11-12,14,16H2,(H,27,31)/b22-15-/t21-/m0/s1

Potential Energy
Epot(MMFF94)=133.293 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 598.681 g/mol
• logS: -7.41381
• SlogP: 3.89097
• Reactive groups: 0

Topological Properties

• Globularity: 0.0722164
• Sterimol/B1: 2.778
• Sterimol/B2: 3.19042
• Sterimol/B3: 5.60308
• Sterimol/B4: 8.61435
• Sterimol/L: 22.5513

Surface and Volume Properties

• Accessible surface: 809.245
• Positive charged surface: 384.074
• Negative charged surface: 425.171
• Volume: 489.125
• Hydrophobic surface: 579.049
• Hydrophilic surface: 230.196

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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