NCID-ZINC04962918

MMsINC code: MMs02419538

• Type: Neutral
• Formula: C₃₁H₃₀N₄O₄S
• SMILES: S=C1N=CNc2n(cnc12)C1OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
• InChI: InChI=1/C31H30N4O4S/c40-30-26-29(32-20-33-30)35(21-34-26)31-28(38-18-24-14-8-3-9-15-24)27(37-17-23-12-6-2-7-13-23)25(39-31)19-36-16-22-10-4-1-5-11-22/h1-15,20-21,25,27-28,31H,16-19H2,(H,32,33,40)/t25-,27+,28+,31-/m1/s1

Potential Energy
Epot(MMFF94)=182.897 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.671 g/mol
• logS: -8.20725
• SlogP: 6.1921
• Reactive groups: 0

Topological Properties

• Globularity: 0.138496
• Sterimol/B1: 3.61831
• Sterimol/B2: 5.45954
• Sterimol/B3: 5.77807
• Sterimol/B4: 10.1662
• Sterimol/L: 18.3801

Surface and Volume Properties

• Accessible surface: 850.039
• Positive charged surface: 502.24
• Negative charged surface: 347.8
• Volume: 527.75
• Hydrophobic surface: 679.036
• Hydrophilic surface: 171.003

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0