ENAMINE-ZINC03392131

MMsINC code: MMs01414191

• Type: Neutral
• Formula: C₂₇H₃₀N₄O₄S₂
• SMILES: S(C(C(=O)Nc1cc(ccc1OC)C)c1ccccc1)c1nc2cc(S(=O)(=O)N)ccc2n1CCCC
• InChI: InChI=1/C27H30N4O4S2/c1-4-5-15-31-23-13-12-20(37(28,33)34)17-21(23)30-27(31)36-25(19-9-7-6-8-10-19)26(32)29-22-16-18(2)11-14-24(22)35-3/h6-14,16-17,25H,4-5,15H2,1-3H3,(H,29,32)(H2,28,33,34)/t25-/m1/s1

Potential Energy
Epot(MMFF94)=88.9544 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 538.693 g/mol
• logS: -8.88117
• SlogP: 5.63482
• Reactive groups: 0

Topological Properties

• Globularity: 0.108716
• Sterimol/B1: 2.55213
• Sterimol/B2: 4.72608
• Sterimol/B3: 5.50497
• Sterimol/B4: 11.9174
• Sterimol/L: 19.2247

Surface and Volume Properties

• Accessible surface: 855.915
• Positive charged surface: 538.268
• Negative charged surface: 317.646
• Volume: 495.75
• Hydrophobic surface: 640.426
• Hydrophilic surface: 215.489

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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