PUBCHEM-ZINC03870984

MMsINC code: MMs03080091

• Type: Neutral
• Formula: C₃₁H₃₇NO₃S
• SMILES: S(CC(NC(=O)CCCCCCc1ccccc1)CCC(O)=O)c1ccc(cc1)Cc1ccccc1
• InChI: InChI=1/C31H37NO3S/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)24-36-29-20-17-27(18-21-29)23-26-14-8-4-9-15-26/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m1/s1

Potential Energy
Epot(MMFF94)=81.6809 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 503.707 g/mol
• logS: -8.54693
• SlogP: 6.91224
• Reactive groups: 0

Topological Properties

• Globularity: 0.0391674
• Sterimol/B1: 3.33552
• Sterimol/B2: 4.11575
• Sterimol/B3: 5.01765
• Sterimol/B4: 12.1259
• Sterimol/L: 24.1336

Surface and Volume Properties

• Accessible surface: 923.014
• Positive charged surface: 583.814
• Negative charged surface: 339.2
• Volume: 517.875
• Hydrophobic surface: 768.327
• Hydrophilic surface: 154.687

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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