SIAL-ZINC04556874

MMsINC code: MMs03922801

• Type: Neutral
• Formula: C₂₃H₃₇N₇O₅S
• SMILES: S(CCC(N)C(=O)NC(CCCNC(N)=N)C(=O)NC(Cc1ccccc1)C(=O)NC(C(O)=O)C)C
• InChI: InChI=1/C23H37N7O5S/c1-14(22(34)35)28-21(33)18(13-15-7-4-3-5-8-15)30-20(32)17(9-6-11-27-23(25)26)29-19(31)16(24)10-12-36-2/h3-5,7-8,14,16-18H,6,9-13,24H2,1-2H3,(H,28,33)(H,29,31)(H,30,32)(H,34,35)(H4,25,26,27)/t14-,16-,17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=76.8907 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 523.659 g/mol
• logS: -3.86976
• SlogP: -0.86836
• Reactive groups: 0

Topological Properties

• Globularity: 0.0490449
• Sterimol/B1: 2.29985
• Sterimol/B2: 5.35141
• Sterimol/B3: 7.96276
• Sterimol/B4: 8.72792
• Sterimol/L: 20.7453

Surface and Volume Properties

• Accessible surface: 852.942
• Positive charged surface: 562.497
• Negative charged surface: 290.445
• Volume: 494.75
• Hydrophobic surface: 442.306
• Hydrophilic surface: 410.636

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0