ANALYTICONDISCOVERY-ZINC04222014

MMsINC code: MMs00030436

• Type: Neutral
• Formula: C₃₅H₅₂N₆O₄S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)NCCN3CCOCC3)C)C(c2nc1NC(=O)c1ccc(cc1)CN1CCN(CC1)C)C)C
• InChI: InChI=1/C35H52N6O4S/c1-23(32(43)36-11-12-40-17-19-45-20-18-40)27-9-10-35(3)21-28-30(24(2)29(35)31(27)42)37-34(46-28)38-33(44)26-7-5-25(6-8-26)22-41-15-13-39(4)14-16-41/h5-8,23-24,27,29,31,42H,9-22H2,1-4H3,(H,36,43)(H,37,38,44)/t23-,24-,27+,29+,31-,35+/m0/s1

Potential Energy
Epot(MMFF94)=230.917 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 652.905 g/mol
• logS: -5.32406
• SlogP: 3.54667
• Reactive groups: 0

Topological Properties

• Globularity: 0.0399345
• Sterimol/B1: 2.8502
• Sterimol/B2: 5.35809
• Sterimol/B3: 6.82787
• Sterimol/B4: 9.02493
• Sterimol/L: 29.8022

Surface and Volume Properties

• Accessible surface: 1019.85
• Positive charged surface: 804.906
• Negative charged surface: 214.947
• Volume: 633.5
• Hydrophobic surface: 833.559
• Hydrophilic surface: 186.291

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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