ANALYTICONDISCOVERY-ZINC04222323

MMsINC code: MMs00030753

• Type: Neutral
• Formula: C₃₁H₄₄N₄O₆S
• SMILES: s1c2c(nc1NC(=O)Cc1ccc(OC)cc1)C(CC(=O)NCCN1CCOCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C31H44N4O6S/c1-30-9-8-25(37)31(2,19-36)24(30)18-23-28(22(30)17-26(38)32-10-11-35-12-14-41-15-13-35)34-29(42-23)33-27(39)16-20-4-6-21(40-3)7-5-20/h4-7,22,24-25,36-37H,8-19H2,1-3H3,(H,32,38)(H,33,34,39)/t22-,24+,25-,30+,31+/m1/s1

Potential Energy
Epot(MMFF94)=252.818 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 600.781 g/mol
• logS: -4.67453
• SlogP: 2.58684
• Reactive groups: 0

Topological Properties

• Globularity: 0.0558128
• Sterimol/B1: 2.71108
• Sterimol/B2: 5.07062
• Sterimol/B3: 7.29566
• Sterimol/B4: 12.3376
• Sterimol/L: 20.1694

Surface and Volume Properties

• Accessible surface: 920.51
• Positive charged surface: 711.569
• Negative charged surface: 208.941
• Volume: 561.625
• Hydrophobic surface: 704.435
• Hydrophilic surface: 216.075

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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