NCID-ZINC04896140

MMsINC code: MMs02413247

• Type: Neutral
• Formula: C₃₂H₅₁N₅O₄S
• SMILES: S(=O)(=O)(NC(NCCCC(N)C(=O)NC1CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C)=N)c1ccc(cc1)C
• InChI: InChI=1/C32H51N5O4S/c1-20-6-9-23(10-7-20)42(40,41)37-30(34)35-18-4-5-27(33)29(39)36-28-13-12-25-24-11-8-21-19-22(38)14-16-31(21,2)26(24)15-17-32(25,28)3/h6-7,9-10,21-22,24-28,38H,4-5,8,11-19,33H2,1-3H3,(H,36,39)(H3,34,35,37)/t21-,22-,24-,25-,26-,27-,28-,31-,32-/m0/s1

Potential Energy
Epot(MMFF94)=97.6482 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 601.857 g/mol
• logS: -7.85785
• SlogP: 3.79359
• Reactive groups: 0

Topological Properties

• Globularity: 0.0967339
• Sterimol/B1: 2.36425
• Sterimol/B2: 2.46438
• Sterimol/B3: 7.37202
• Sterimol/B4: 12.1732
• Sterimol/L: 20.8421

Surface and Volume Properties

• Accessible surface: 925.065
• Positive charged surface: 647.461
• Negative charged surface: 277.604
• Volume: 585
• Hydrophobic surface: 638.532
• Hydrophilic surface: 286.533

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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