PUBCHEM-ZINC06601610

MMsINC code: MMs03816579

• Type: Neutral
• Formula: C₃₀H₃₄N₆O₅S
• SMILES: S(=O)(=O)(N)c1ccc(N(C(C(=O)NC2CCCCC2)c2ccc(OCC)cc2)C(=O)Cn2nnc3c2cccc3)cc1
• InChI: InChI=1/C30H34N6O5S/c1-2-41-24-16-12-21(13-17-24)29(30(38)32-22-8-4-3-5-9-22)36(23-14-18-25(19-15-23)42(31,39)40)28(37)20-35-27-11-7-6-10-26(27)33-34-35/h6-7,10-19,22,29H,2-5,8-9,20H2,1H3,(H,32,38)(H2,31,39,40)/t29-/m1/s1

Potential Energy
Epot(MMFF94)=129.1 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 590.705 g/mol
• logS: -6.95692
• SlogP: 4.0627
• Reactive groups: 0

Topological Properties

• Globularity: 0.167965
• Sterimol/B1: 3.90685
• Sterimol/B2: 4.99563
• Sterimol/B3: 6.44223
• Sterimol/B4: 11.9762
• Sterimol/L: 19.1067

Surface and Volume Properties

• Accessible surface: 869.638
• Positive charged surface: 530.967
• Negative charged surface: 338.671
• Volume: 538.375
• Hydrophobic surface: 629.341
• Hydrophilic surface: 240.297

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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