PUBCHEM-ZINC03871756

MMsINC code: MMs03080689

• Type: Neutral
• Formula: C₂₃H₃₂N₆O₅S
• SMILES: S(=O)(=O)(NC(C(=O)N1CCCC1CNC(=O)CCCN=C(N)N)CO)c1cc2c(cc1)cccc2
• InChI: InChI=1/C23H32N6O5S/c24-23(25)26-11-3-8-21(31)27-14-18-7-4-12-29(18)22(32)20(15-30)28-35(33,34)19-10-9-16-5-1-2-6-17(16)13-19/h1-2,5-6,9-10,13,18,20,28,30H,3-4,7-8,11-12,14-15H2,(H,27,31)(H4,24,25,26)/t18-,20+/m0/s1

Potential Energy
Epot(MMFF94)=45.4478 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.612 g/mol
• logS: -4.09396
• SlogP: -0.3602
• Reactive groups: 0

Topological Properties

• Globularity: 0.0542391
• Sterimol/B1: 3.69772
• Sterimol/B2: 3.92817
• Sterimol/B3: 4.71757
• Sterimol/B4: 9.86384
• Sterimol/L: 21.0344

Surface and Volume Properties

• Accessible surface: 817.715
• Positive charged surface: 544.561
• Negative charged surface: 263.525
• Volume: 460
• Hydrophobic surface: 504.933
• Hydrophilic surface: 312.782

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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