CHEMDIV-ZINC04790020

MMsINC code: MMs00955721

• Type: Ionized
• Formula: C₂₆H₂₅N₄O₅S+
• SMILES: s1c2c(NC(=O)N(C2=O)c2ccc(cc2)CC(=O)N2CC[NH+](CC2)Cc2cc3OCOc3cc2)cc1
• InChI: InChI=1/C26H24N4O5S/c31-23(29-10-8-28(9-11-29)15-18-3-6-21-22(13-18)35-16-34-21)14-17-1-4-19(5-2-17)30-25(32)24-20(7-12-36-24)27-26(30)33/h1-7,12-13H,8-11,14-16H2,(H,27,33)/p+1

Potential Energy
Epot(MMFF94)=96.3102 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 505.575 g/mol
• logS: -5.30939
• SlogP: 2.40527
• Reactive groups: 0

Topological Properties

• Globularity: 0.0428836
• Sterimol/B1: 3.17218
• Sterimol/B2: 4.81314
• Sterimol/B3: 4.98423
• Sterimol/B4: 5.52447
• Sterimol/L: 24.9026

Surface and Volume Properties

• Accessible surface: 784.827
• Positive charged surface: 495.751
• Negative charged surface: 289.076
• Volume: 455
• Hydrophobic surface: 585.95
• Hydrophilic surface: 198.877

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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