ANALYTICONDISCOVERY-ZINC04222106

MMsINC code: MMs00030558

• Type: Neutral
• Formula: C₂₉H₃₅N₅O₃S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N(Cc3ccccc3)C)C)C(c2nc1NC(=O)c1nccnc1)C)C
• InChI: InChI=1/C29H35N5O3S/c1-17(27(37)34(4)16-19-8-6-5-7-9-19)20-10-11-29(3)14-22-24(18(2)23(29)25(20)35)32-28(38-22)33-26(36)21-15-30-12-13-31-21/h5-9,12-13,15,17-18,20,23,25,35H,10-11,14,16H2,1-4H3,(H,32,33,36)/t17-,18-,20+,23+,25-,29+/m0/s1

Potential Energy
Epot(MMFF94)=195.469 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 533.697 g/mol
• logS: -4.51506
• SlogP: 4.79947
• Reactive groups: 0

Topological Properties

• Globularity: 0.0645743
• Sterimol/B1: 2.04391
• Sterimol/B2: 5.79869
• Sterimol/B3: 6.46979
• Sterimol/B4: 7.47054
• Sterimol/L: 22.216

Surface and Volume Properties

• Accessible surface: 810.34
• Positive charged surface: 572.69
• Negative charged surface: 237.649
• Volume: 503.375
• Hydrophobic surface: 616.418
• Hydrophilic surface: 193.922

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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