ANALYTICONDISCOVERY-ZINC04222385

MMsINC code: MMs00030820

• Type: Neutral
• Formula: C₂₈H₃₉ClN₄O₅S
• SMILES: Clc1nccc(c1)C(=O)Nc1sc2c(n1)C(CC(=O)NC(CC(C)C)CO)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C28H39ClN4O5S/c1-15(2)9-17(13-34)31-23(37)11-18-24-19(12-20-27(18,3)7-5-21(36)28(20,4)14-35)39-26(32-24)33-25(38)16-6-8-30-22(29)10-16/h6,8,10,15,17-18,20-21,34-36H,5,7,9,11-14H2,1-4H3,(H,31,37)(H,32,33,38)/t17-,18-,20+,21-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=209.222 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 579.162 g/mol
• logS: -5.5176
• SlogP: 3.77257
• Reactive groups: 0

Topological Properties

• Globularity: 0.0674845
• Sterimol/B1: 2.04322
• Sterimol/B2: 3.58932
• Sterimol/B3: 5.31422
• Sterimol/B4: 14.0256
• Sterimol/L: 18.4838

Surface and Volume Properties

• Accessible surface: 832.474
• Positive charged surface: 538.637
• Negative charged surface: 293.837
• Volume: 524.5
• Hydrophobic surface: 547.015
• Hydrophilic surface: 285.459

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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