SIAL-ZINC05273823

MMsINC code: MMs03927268

• Type: Neutral
• Formula: C₃₁H₃₈N₄O₇S
• SMILES: S(Cc1ccccc1)C(=O)C(NC(=O)C1N(CCC1)C(=O)C(NC(=O)C(NC(=O)CCC(O)=O)C)C)Cc1ccccc1
• InChI: InChI=1/C31H38N4O7S/c1-20(32-26(36)15-16-27(37)38)28(39)33-21(2)30(41)35-17-9-14-25(35)29(40)34-24(18-22-10-5-3-6-11-22)31(42)43-19-23-12-7-4-8-13-23/h3-8,10-13,20-21,24-25H,9,14-19H2,1-2H3,(H,32,36)(H,33,39)(H,34,40)(H,37,38)/t20-,21+,24+,25-/m1/s1

Potential Energy
Epot(MMFF94)=144.042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 610.732 g/mol
• logS: -6.11777
• SlogP: 2.30547
• Reactive groups: 0

Topological Properties

• Globularity: 0.120459
• Sterimol/B1: 2.64895
• Sterimol/B2: 5.82724
• Sterimol/B3: 8.66162
• Sterimol/B4: 9.26133
• Sterimol/L: 24.318

Surface and Volume Properties

• Accessible surface: 977.891
• Positive charged surface: 609.271
• Negative charged surface: 368.621
• Volume: 569.25
• Hydrophobic surface: 680.867
• Hydrophilic surface: 297.024

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0