ANALYTICONDISCOVERY-ZINC04222386

MMsINC code: MMs00030821

• Type: Neutral
• Formula: C₂₈H₃₁ClN₄O₄S
• SMILES: Clc1nccc(c1)C(=O)Nc1sc2c(n1)C(CC(=O)Nc1ccccc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C28H31ClN4O4S/c1-27-10-8-21(35)28(2,15-34)20(27)14-19-24(18(27)13-23(36)31-17-6-4-3-5-7-17)32-26(38-19)33-25(37)16-9-11-30-22(29)12-16/h3-7,9,11-12,18,20-21,34-35H,8,10,13-15H2,1-2H3,(H,31,36)(H,32,33,37)/t18-,20+,21-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=224.207 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 555.099 g/mol
• logS: -5.98458
• SlogP: 4.88807
• Reactive groups: 0

Topological Properties

• Globularity: 0.0653182
• Sterimol/B1: 2.14013
• Sterimol/B2: 5.71482
• Sterimol/B3: 6.72931
• Sterimol/B4: 7.54674
• Sterimol/L: 18.9559

Surface and Volume Properties

• Accessible surface: 803.672
• Positive charged surface: 478.029
• Negative charged surface: 325.643
• Volume: 492.25
• Hydrophobic surface: 592.57
• Hydrophilic surface: 211.102

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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