IBS-ZINC02080385

MMsINC code: MMs01781676

• Type: Ionized
• Formula: C₂₉H₂₀ClN₂O₅S-
• SMILES: Clc1ccc(cc1C(=O)[O-])-c1oc(cc1)\C=C/1\S\C(=N\c2ccccc2)\N(Cc2ccc(OC)cc2)C\1=O
• InChI: InChI=1/C29H21ClN2O5S/c1-36-21-10-7-18(8-11-21)17-32-27(33)26(38-29(32)31-20-5-3-2-4-6-20)16-22-12-14-25(37-22)19-9-13-24(30)23(15-19)28(34)35/h2-16H,17H2,1H3,(H,34,35)/p-1/b26-16-,31-29+

Potential Energy
Epot(MMFF94)=78.9114 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.007 g/mol
• logS: -9.83247
• SlogP: 6.0427
• Reactive groups: 0

Topological Properties

• Globularity: 0.176756
• Sterimol/B1: 2.43181
• Sterimol/B2: 2.43472
• Sterimol/B3: 8.1808
• Sterimol/B4: 8.5592
• Sterimol/L: 18.8146

Surface and Volume Properties

• Accessible surface: 802.036
• Positive charged surface: 401.484
• Negative charged surface: 400.552
• Volume: 485.375
• Hydrophobic surface: 628.997
• Hydrophilic surface: 173.039

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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