ANALYTICONDISCOVERY-ZINC04151580

MMsINC code: MMs00029401

• Type: Neutral
• Formula: C₂₅H₃₁N₇O₈S
• SMILES: S(=O)(=O)(NC1CC(N(CC1)C(=O)COCC(O)=O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)c1ncn(c1)C
• InChI: InChI=1/C25H31N7O8S/c1-31-11-21(28-14-31)41(38,39)30-16-6-7-32(22(33)12-40-13-23(34)35)20(9-16)25(37)29-19(24(26)36)8-15-10-27-18-5-3-2-4-17(15)18/h2-5,10-11,14,16,19-20,27,30H,6-9,12-13H2,1H3,(H2,26,36)(H,29,37)(H,34,35)/t16-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=166.641 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 589.63 g/mol
• logS: -3.36019
• SlogP: -0.78753
• Reactive groups: 0

Topological Properties

• Globularity: 0.0865896
• Sterimol/B1: 3.72417
• Sterimol/B2: 4.04007
• Sterimol/B3: 4.58666
• Sterimol/B4: 11.2501
• Sterimol/L: 20.4587

Surface and Volume Properties

• Accessible surface: 880.07
• Positive charged surface: 588.203
• Negative charged surface: 287.994
• Volume: 507.625
• Hydrophobic surface: 523.66
• Hydrophilic surface: 356.41

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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