ANALYTICONDISCOVERY-ZINC04147930

MMsINC code: MMs00029192

• Type: Ionized
• Formula: C₃₃H₃₆N₅O₃S+
• SMILES: S(=O)(=O)(NC1=CC=C2N(CC3CC2C[NH+](C3)Cc2c3c(n(c2)C)cccc3)C1=O)c1c2c(ccc1)c(N(C)C)ccc2
• InChI: InChI=1/C33H35N5O3S/c1-35(2)30-12-6-10-27-26(30)9-7-13-32(27)42(40,41)34-28-14-15-29-23-16-22(18-38(29)33(28)39)17-37(20-23)21-24-19-36(3)31-11-5-4-8-25(24)31/h4-15,19,22-23,34H,16-18,20-21H2,1-3H3/p+1/t22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=110.099 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 582.749 g/mol
• logS: -6.54388
• SlogP: 3.6462
• Reactive groups: 0

Topological Properties

• Globularity: 0.0888716
• Sterimol/B1: 2.2957
• Sterimol/B2: 3.8085
• Sterimol/B3: 5.32434
• Sterimol/B4: 10.5936
• Sterimol/L: 19.5029

Surface and Volume Properties

• Accessible surface: 819.423
• Positive charged surface: 593.399
• Negative charged surface: 214.172
• Volume: 558.375
• Hydrophobic surface: 734.329
• Hydrophilic surface: 85.094

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

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