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| SMILES: | Clc1ccccc1CN(C(C(=O)NCC1OCCC1)c1sccc1)C(=O)c1[nH]c(cc1)-c1cc ccc1 |
| InChI: | InChI=1/C29H28ClN3O3S/c30-23-12-5-4-10-21(23)19-33(29(35)25-15-14-24(32-25)20-8-2-1-3-9-20)27(26-13-7-17-37-26)28(34)31-18-22-11-6-16-36-22/h1-5,7-10,12-15,17,22,27,32H,6,11,16,18-19H2,(H,31,34)/t22-,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=192.956 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 534.08 g/mol | logS: -7.36069 | SlogP: 6.4374 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.273226 | Sterimol/B1: 4.09014 | Sterimol/B2: 4.60279 | Sterimol/B3: 7.02962 | |||
| Sterimol/B4: 9.40926 | Sterimol/L: 15.6765 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 777.01 | Positive charged surface: 425.587 | Negative charged surface: 351.422 | Volume: 491 | |||
| Hydrophobic surface: 712.067 | Hydrophilic surface: 64.943 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.