NCID-ZINC04747973

MMsINC code: MMs02400073

• Type: Neutral
• Formula: C₃₁H₂₄N₄O₇S
• SMILES: S=C1N=CNc2n(cnc12)C1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1/C31H24N4O7S/c36-29(19-10-4-1-5-11-19)39-16-22-24(41-30(37)20-12-6-2-7-13-20)25(42-31(38)21-14-8-3-9-15-21)28(40-22)35-18-34-23-26(35)32-17-33-27(23)43/h1-15,17-18,22,24-25,28H,16H2,(H,32,33,43)/t22-,24+,25-,28+/m0/s1

Potential Energy
Epot(MMFF94)=189.315 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 596.62 g/mol
• logS: -9.00384
• SlogP: 4.3135
• Reactive groups: 0

Topological Properties

• Globularity: 0.0689051
• Sterimol/B1: 3.24
• Sterimol/B2: 3.89556
• Sterimol/B3: 4.50095
• Sterimol/B4: 12.9392
• Sterimol/L: 19.9934

Surface and Volume Properties

• Accessible surface: 865.446
• Positive charged surface: 448.956
• Negative charged surface: 416.49
• Volume: 525.625
• Hydrophobic surface: 631.851
• Hydrophilic surface: 233.595

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