ANALYTICONDISCOVERY-ZINC04222388

MMsINC code: MMs00030823

• Type: Neutral
• Formula: C₂₇H₃₅ClN₄O₄S
• SMILES: Clc1nccc(c1)C(=O)Nc1sc2c(n1)C(CC(=O)N1CCCCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H35ClN4O4S/c1-26-8-6-20(34)27(2,15-33)19(26)14-18-23(17(26)13-22(35)32-10-4-3-5-11-32)30-25(37-18)31-24(36)16-7-9-29-21(28)12-16/h7,9,12,17,19-20,33-34H,3-6,8,10-11,13-15H2,1-2H3,(H,30,31,36)/t17-,19+,20-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=199.923 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 547.12 g/mol
• logS: -4.80888
• SlogP: 4.26187
• Reactive groups: 0

Topological Properties

• Globularity: 0.0706727
• Sterimol/B1: 2.74544
• Sterimol/B2: 4.87091
• Sterimol/B3: 6.86308
• Sterimol/B4: 7.25378
• Sterimol/L: 19.0849

Surface and Volume Properties

• Accessible surface: 778.716
• Positive charged surface: 512.004
• Negative charged surface: 266.711
• Volume: 489.25
• Hydrophobic surface: 580.908
• Hydrophilic surface: 197.808

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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