PUBCHEM-ZINC03833859

MMsINC code: MMs03077505

• Type: Neutral
• Formula: C₃₄H₃₆N₄O₄S
• SMILES: s1ccnc1NC(=O)c1cc(ccc1)CN1C(Cc2ccccc2)C(O)C(O)C(N(CC2CC2)C1=O)Cc1ccccc1
• InChI: InChI=1/C34H36N4O4S/c39-30-28(19-23-8-3-1-4-9-23)37(21-25-14-15-25)34(42)38(29(31(30)40)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(41)36-33-35-16-17-43-33/h1-13,16-18,25,28-31,39-40H,14-15,19-22H2,(H,35,36,41)/t28-,29-,30+,31+/m1/s1

Potential Energy
Epot(MMFF94)=204.689 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 596.752 g/mol
• logS: -6.63282
• SlogP: 5.25374
• Reactive groups: 0

Topological Properties

• Globularity: 0.0924862
• Sterimol/B1: 2.48507
• Sterimol/B2: 4.04727
• Sterimol/B3: 4.51525
• Sterimol/B4: 11.9352
• Sterimol/L: 21.4846

Surface and Volume Properties

• Accessible surface: 870.163
• Positive charged surface: 528.339
• Negative charged surface: 341.824
• Volume: 567.375
• Hydrophobic surface: 691.193
• Hydrophilic surface: 178.97

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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