ANALYTICONDISCOVERY-ZINC04222012

MMsINC code: MMs00030432

• 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)=233.597 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: 0.0223666
• Sterimol/B1: 2.30257
• Sterimol/B2: 2.95259
• Sterimol/B3: 5.27965
• Sterimol/B4: 9.80845
• Sterimol/L: 30.9086

Surface and Volume Properties

• Accessible surface: 1026.73
• Positive charged surface: 802.472
• Negative charged surface: 224.257
• Volume: 632.625
• Hydrophobic surface: 823.857
• Hydrophilic surface: 202.873

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