SIAL-ZINC05273822

MMsINC code: MMs03927266

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=143.643 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: 0.0942511
• Sterimol/B1: 5.5159
• Sterimol/B2: 5.67419
• Sterimol/B3: 5.83842
• Sterimol/B4: 9.49105
• Sterimol/L: 25.4005

Surface and Volume Properties

• Accessible surface: 976.951
• Positive charged surface: 607.861
• Negative charged surface: 369.09
• Volume: 571.75
• Hydrophobic surface: 682.195
• Hydrophilic surface: 294.756

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