PUBCHEM-ZINC04544847

MMsINC code: MMs03131748

• Type: Neutral
• Formula: C₂₈H₃₈N₄O₄S
• SMILES: S(CCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1)C
• InChI: InChI=1/C28H38N4O4S/c1-20(2)16-24(31-27(35)23(30-19-33)14-15-37-3)28(36)32-25(17-21-10-6-4-7-11-21)26(34)29-18-22-12-8-5-9-13-22/h4-13,19-20,23-25H,14-18H2,1-3H3,(H,29,34)(H,30,33)(H,31,35)(H,32,36)/t23-,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=142.255 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.702 g/mol
• logS: -6.52744
• SlogP: 2.69527
• Reactive groups: 0

Topological Properties

• Globularity: 0.0992166
• Sterimol/B1: 2.09073
• Sterimol/B2: 4.83251
• Sterimol/B3: 5.29445
• Sterimol/B4: 10.8654
• Sterimol/L: 22.6371

Surface and Volume Properties

• Accessible surface: 873.409
• Positive charged surface: 565.933
• Negative charged surface: 307.476
• Volume: 520.5
• Hydrophobic surface: 666.68
• Hydrophilic surface: 206.729

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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