PUBCHEM-ZINC06227398

MMsINC code: MMs03622453

• Type: Neutral
• Formula: C₂₉H₂₄ClN₃O₆S
• SMILES: Clc1ccc(cc1)C1N2C(S\C(=C/c3oc(cc3)-c3cc(C)c(C)c([N+](=O)[O-])c3)\C2=O)=NC(C)=C1C(OCC)=O
• InChI: InChI=1/C29H24ClN3O6S/c1-5-38-28(35)25-17(4)31-29-32(26(25)18-6-8-20(30)9-7-18)27(34)24(40-29)14-21-10-11-23(39-21)19-12-15(2)16(3)22(13-19)33(36)37/h6-14,26H,5H2,1-4H3/b24-14+/t26-/m0/s1

Potential Energy
Epot(MMFF94)=145.517 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 578.045 g/mol
• logS: -10.6255
• SlogP: 7.08484
• Reactive groups: 0

Topological Properties

• Globularity: 0.0971483
• Sterimol/B1: 2.37401
• Sterimol/B2: 2.44979
• Sterimol/B3: 7.53177
• Sterimol/B4: 11.3964
• Sterimol/L: 18.0372

Surface and Volume Properties

• Accessible surface: 804.688
• Positive charged surface: 393.866
• Negative charged surface: 410.822
• Volume: 506.75
• Hydrophobic surface: 610.662
• Hydrophilic surface: 194.026

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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