ACROSORGANICS-ZINC04284046

MMsINC code: MMs00017974

• Type: Ionized
• Formula: C₃₇H₃₀NO₄S-
• SMILES: S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(=O)[O-]
• InChI: InChI=1/C37H31NO4S/c39-35(40)34(38-36(41)42-24-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33)25-43-37(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-23,33-34H,24-25H2,(H,38,41)(H,39,40)/p-1/t34-/m0/s1

Potential Energy
Epot(MMFF94)=149.757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.716 g/mol
• logS: -10.6445
• SlogP: 6.6804
• Reactive groups: 0

Topological Properties

• Globularity: 0.10805
• Sterimol/B1: 2.56188
• Sterimol/B2: 3.65411
• Sterimol/B3: 7.12519
• Sterimol/B4: 11.5076
• Sterimol/L: 19.5357

Surface and Volume Properties

• Accessible surface: 891.76
• Positive charged surface: 460.199
• Negative charged surface: 421.415
• Volume: 571.375
• Hydrophobic surface: 766.163
• Hydrophilic surface: 125.597

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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