ANALYTICONDISCOVERY-ZINC05398730

MMsINC code: MMs00036241

• Type: Neutral
• Formula: C₃₁H₃₁N₅O₄S
• SMILES: S=C(NC1C2OCC(Nc3nc(ccn3)-c3ccc(cc3)-c3ccccc3)C2OC1)Nc1cc(OC)cc(OC)c1
• InChI: InChI=1/C31H31N5O4S/c1-37-23-14-22(15-24(16-23)38-2)33-31(41)36-27-18-40-28-26(17-39-29(27)28)35-30-32-13-12-25(34-30)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-16,26-29H,17-18H2,1-2H3,(H,32,34,35)(H2,33,36,41)/t26-,27-,28+,29+/m0/s1

Potential Energy
Epot(MMFF94)=193.578 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 569.686 g/mol
• logS: -9.24551
• SlogP: 4.7611
• Reactive groups: 0

Topological Properties

• Globularity: 0.0158823
• Sterimol/B1: 2.32191
• Sterimol/B2: 3.59426
• Sterimol/B3: 5.40384
• Sterimol/B4: 8.59638
• Sterimol/L: 28.6653

Surface and Volume Properties

• Accessible surface: 917.201
• Positive charged surface: 619.292
• Negative charged surface: 282.413
• Volume: 535.25
• Hydrophobic surface: 744.739
• Hydrophilic surface: 172.462

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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