ANALYTICONDISCOVERY-ZINC05398089

MMsINC code: MMs00036128

• Type: Neutral
• Formula: C₂₇H₃₀N₆O₄S
• SMILES: S=C(NC1C2OCC(Nc3nc(ccn3)-c3ccc(N(C)C)cc3)C2OC1)Nc1cc(ccc1)C(OC)=O
• InChI: InChI=1/C27H30N6O4S/c1-33(2)19-9-7-16(8-10-19)20-11-12-28-26(30-20)31-21-14-36-24-22(15-37-23(21)24)32-27(38)29-18-6-4-5-17(13-18)25(34)35-3/h4-13,21-24H,14-15H2,1-3H3,(H,28,30,31)(H2,29,32,38)/t21-,22-,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=168.195 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.641 g/mol
• logS: -7.02751
• SlogP: 2.9295
• Reactive groups: 0

Topological Properties

• Globularity: 0.0242074
• Sterimol/B1: 1.969
• Sterimol/B2: 3.64266
• Sterimol/B3: 5.01493
• Sterimol/B4: 8.73874
• Sterimol/L: 28.1671

Surface and Volume Properties

• Accessible surface: 872.839
• Positive charged surface: 641.861
• Negative charged surface: 226.394
• Volume: 494.875
• Hydrophobic surface: 683.747
• Hydrophilic surface: 189.092

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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