PUBCHEM-ZINC06878702

MMsINC code: MMs03885763

• Type: Neutral
• Formula: C₃₂H₃₆N₆O₆S
• SMILES: S(=O)(=O)(N(C)C)c1ccc(N(C(C(=O)NC2CCCCC2)c2ccc(cc2)C(OC)=O)C(=O)Cn2nnc3c2cccc3)cc1
• InChI: InChI=1/C32H36N6O6S/c1-36(2)45(42,43)26-19-17-25(18-20-26)38(29(39)21-37-28-12-8-7-11-27(28)34-35-37)30(31(40)33-24-9-5-4-6-10-24)22-13-15-23(16-14-22)32(41)44-3/h7-8,11-20,24,30H,4-6,9-10,21H2,1-3H3,(H,33,40)/t30-/m1/s1

Potential Energy
Epot(MMFF94)=151.872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 632.742 g/mol
• logS: -6.64801
• SlogP: 4.0535
• Reactive groups: 0

Topological Properties

• Globularity: 0.174404
• Sterimol/B1: 4.51075
• Sterimol/B2: 5.56763
• Sterimol/B3: 6.28936
• Sterimol/B4: 12.4271
• Sterimol/L: 18.1733

Surface and Volume Properties

• Accessible surface: 944.262
• Positive charged surface: 635.846
• Negative charged surface: 308.416
• Volume: 579.875
• Hydrophobic surface: 750.84
• Hydrophilic surface: 193.422

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• 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