ENAMINE-ZINC02644257

MMsINC code: MMs01270951

• Type: Neutral
• Formula: C₂₈H₃₆N₅O₃S₂+
• SMILES: s1c2CC(CCc2c2c1nc(nc2N1CCN(S(=O)(=O)\C=C\c2ccccc2)CC1)C[NH+]1CCOCC1)C
• InChI: InChI=1/C28H35N5O3S2/c1-21-7-8-23-24(19-21)37-28-26(23)27(29-25(30-28)20-31-14-16-36-17-15-31)32-10-12-33(13-11-32)38(34,35)18-9-22-5-3-2-4-6-22/h2-6,9,18,21H,7-8,10-17,19-20H2,1H3/p+1/b18-9+/t21-/m0/s1

Potential Energy
Epot(MMFF94)=110.148 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.76 g/mol
• logS: -6.43908
• SlogP: 2.62024
• Reactive groups: 0

Topological Properties

• Globularity: 0.0967693
• Sterimol/B1: 3.40618
• Sterimol/B2: 5.02028
• Sterimol/B3: 7.08008
• Sterimol/B4: 8.48578
• Sterimol/L: 19.4109

Surface and Volume Properties

• Accessible surface: 814.827
• Positive charged surface: 551.327
• Negative charged surface: 259.808
• Volume: 522
• Hydrophobic surface: 661.026
• Hydrophilic surface: 153.801

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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