ANALYTICONDISCOVERY-ZINC04222390

MMsINC code: MMs00030826

• Type: Neutral
• Formula: C₂₈H₃₆ClN₅O₅S
• SMILES: Clc1nccc(c1)C(=O)Nc1sc2c(n1)C(CC(=O)N1CCN(CC1)C(=O)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C28H36ClN5O5S/c1-16(36)33-8-10-34(11-9-33)23(38)13-18-24-19(14-20-27(18,2)6-4-21(37)28(20,3)15-35)40-26(31-24)32-25(39)17-5-7-30-22(29)12-17/h5,7,12,18,20-21,35,37H,4,6,8-11,13-15H2,1-3H3,(H,31,32,39)/t18-,20+,21-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=226.159 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 590.145 g/mol
• logS: -4.27751
• SlogP: 2.94007
• Reactive groups: 0

Topological Properties

• Globularity: 0.0662846
• Sterimol/B1: 2.56889
• Sterimol/B2: 3.77454
• Sterimol/B3: 3.99261
• Sterimol/B4: 13.1028
• Sterimol/L: 18.5333

Surface and Volume Properties

• Accessible surface: 831.919
• Positive charged surface: 534.833
• Negative charged surface: 297.085
• Volume: 522.125
• Hydrophobic surface: 592.835
• Hydrophilic surface: 239.084

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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