ANALYTICONDISCOVERY-ZINC04222341

MMsINC code: MMs00030772

• Type: Neutral
• Formula: C₃₃H₄₈N₄O₅S
• SMILES: s1c2c(nc1NC(=O)c1ccc(cc1)C(C)(C)C)C(CC(=O)NCCN1CCOCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C33H48N4O5S/c1-31(2,3)22-8-6-21(7-9-22)29(41)36-30-35-28-23(18-27(40)34-12-13-37-14-16-42-17-15-37)32(4)11-10-26(39)33(5,20-38)25(32)19-24(28)43-30/h6-9,23,25-26,38-39H,10-20H2,1-5H3,(H,34,40)(H,35,36,41)/t23-,25+,26-,32+,33+/m1/s1

Potential Energy
Epot(MMFF94)=264.835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 612.836 g/mol
• logS: -6.58226
• SlogP: 3.94687
• Reactive groups: 0

Topological Properties

• Globularity: 0.0353011
• Sterimol/B1: 2.26608
• Sterimol/B2: 5.07695
• Sterimol/B3: 6.47853
• Sterimol/B4: 9.8958
• Sterimol/L: 21.3866

Surface and Volume Properties

• Accessible surface: 930.191
• Positive charged surface: 683.337
• Negative charged surface: 246.854
• Volume: 586.5
• Hydrophobic surface: 671.454
• Hydrophilic surface: 258.737

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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