PUBCHEM-ZINC03871596

MMsINC code: MMs03080549

• Type: Neutral
• Formula: C₂₃H₃₆N₆O₅S
• SMILES: S(=O)(=O)(NC(CCCN=C(N)N)C(=O)N1CCC(CC1C(O)=O)C)c1c2NCC(Cc2ccc1)C
• InChI: InChI=1/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15-,17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=126.651 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.644 g/mol
• logS: -3.6626
• SlogP: 0.70287
• Reactive groups: 0

Topological Properties

• Globularity: 0.153501
• Sterimol/B1: 2.25407
• Sterimol/B2: 4.72345
• Sterimol/B3: 5.3597
• Sterimol/B4: 10.5949
• Sterimol/L: 17.8712

Surface and Volume Properties

• Accessible surface: 730.329
• Positive charged surface: 515.344
• Negative charged surface: 214.985
• Volume: 466.375
• Hydrophobic surface: 419.829
• Hydrophilic surface: 310.5

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 2
• Oprea's lead like rule: 0