ENAMINE-ZINC03453005

MMsINC code: MMs01451931

• Type: Neutral
• Formula: C₂₇H₃₁N₃O₄S
• SMILES: S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NNC(=O)C(CCC)c1ccccc1)C)c1ccc(cc1)C
• InChI: InChI=1/C27H31N3O4S/c1-4-8-25(22-9-6-5-7-10-22)27(32)29-28-26(31)23-15-13-21(14-16-23)19-30(3)35(33,34)24-17-11-20(2)12-18-24/h5-7,9-18,25H,4,8,19H2,1-3H3,(H,28,31)(H,29,32)/t25-/m1/s1

Potential Energy
Epot(MMFF94)=105.697 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 493.628 g/mol
• logS: -7.03246
• SlogP: 4.42702
• Reactive groups: 0

Topological Properties

• Globularity: 0.0377179
• Sterimol/B1: 2.36539
• Sterimol/B2: 3.05628
• Sterimol/B3: 5.54458
• Sterimol/B4: 8.26108
• Sterimol/L: 23.5736

Surface and Volume Properties

• Accessible surface: 829.276
• Positive charged surface: 491.708
• Negative charged surface: 337.568
• Volume: 478.125
• Hydrophobic surface: 666.45
• Hydrophilic surface: 162.826

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1