CHEMBRIDGE-ZINC03001856

MMsINC code: MMs00750282

• Type: Neutral
• Formula: C₂₈H₂₂ClN₃O₇S
• SMILES: Clc1ccc([N+](=O)[O-])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)18-7-5-6-8-21(18)37-3)26(33)23(40-28)14-17-10-12-22(39-17)19-13-16(32(35)36)9-11-20(19)29/h5-14,25H,4H2,1-3H3/b23-14-/t25-/m0/s1

Potential Energy
Epot(MMFF94)=128.232 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: 0.0863003
• Sterimol/B1: 2.52852
• Sterimol/B2: 5.4466
• Sterimol/B3: 6.05221
• Sterimol/B4: 6.72087
• Sterimol/L: 20.3817

Surface and Volume Properties

• Accessible surface: 822.77
• Positive charged surface: 436.31
• Negative charged surface: 386.46
• Volume: 498.375
• Hydrophobic surface: 628.763
• Hydrophilic surface: 194.007

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