PUBCHEM-ZINC03871661

MMsINC code: MMs03080626

• Type: Neutral
• Formula: C₂₈H₃₈N₄O₇S
• SMILES: S(=O)(=O)(N1CC(=O)n2c(C1)ccc2C(=O)NC(C(O)C(OCCCC)=O)C1CCC(N)CC1)Cc1ccccc1
• InChI: InChI=1/C28H38N4O7S/c1-2-3-15-39-28(36)26(34)25(20-9-11-21(29)12-10-20)30-27(35)23-14-13-22-16-31(17-24(33)32(22)23)40(37,38)18-19-7-5-4-6-8-19/h4-8,13-14,20-21,25-26,34H,2-3,9-12,15-18,29H2,1H3,(H,30,35)/t20-,21-,25-,26+/m0/s1

Potential Energy
Epot(MMFF94)=100.715 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 574.699 g/mol
• logS: -4.30917
• SlogP: 2.3268
• Reactive groups: 0

Topological Properties

• Globularity: 0.0888122
• Sterimol/B1: 2.09599
• Sterimol/B2: 2.56853
• Sterimol/B3: 7.59169
• Sterimol/B4: 14.5066
• Sterimol/L: 20.2025

Surface and Volume Properties

• Accessible surface: 902.53
• Positive charged surface: 597.592
• Negative charged surface: 304.938
• Volume: 526.5
• Hydrophobic surface: 651.788
• Hydrophilic surface: 250.742

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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