PUBCHEM-ZINC06227724

MMsINC code: MMs03622775

• Type: Neutral
• Formula: C₂₈H₂₂ClN₃O₇S
• SMILES: Clc1cc([N+](=O)[O-])c(cc1)-c1oc(cc1)\C=C\1/SC=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccccc2OC)C/1=O
• InChI: InChI=1/C28H22ClN3O7S/c1-4-38-27(34)24-15(2)30-28-31(25(24)19-7-5-6-8-21(19)37-3)26(33)23(40-28)14-17-10-12-22(39-17)18-11-9-16(29)13-20(18)32(35)36/h5-14,25H,4H2,1-3H3/b23-14+/t25-/m1/s1

Potential Energy
Epot(MMFF94)=154.776 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.017 g/mol
• logS: -10.0415
• SlogP: 6.4766
• Reactive groups: 0

Topological Properties

• Globularity: 0.198514
• Sterimol/B1: 2.82218
• Sterimol/B2: 4.64811
• Sterimol/B3: 5.77193
• Sterimol/B4: 10.6327
• Sterimol/L: 15.0218

Surface and Volume Properties

• Accessible surface: 780.263
• Positive charged surface: 425.258
• Negative charged surface: 355.005
• Volume: 496.625
• Hydrophobic surface: 622.655
• Hydrophilic surface: 157.608

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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