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| SMILES: | s1c2c(nc1-c1c3CCCCc3sc1NC(=O)c1ccc(S(=O)(=O)N(CCC)CCC)cc1)cc cc2 |
| InChI: | InChI=1/C28H31N3O3S3/c1-3-17-31(18-4-2)37(33,34)20-15-13-19(14-16-20)26(32)30-28-25(21-9-5-7-11-23(21)35-28)27-29-22-10-6-8-12-24(22)36-27/h6,8,10,12-16H,3-5,7,9,11,17-18H2,1-2H3,(H,30,32) |
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Potential Energy Epot(MMFF94)=98.8419 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 553.772 g/mol | logS: -8.75098 | SlogP: 6.96654 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.042289 | Sterimol/B1: 2.19737 | Sterimol/B2: 5.45605 | Sterimol/B3: 6.23197 | |||
| Sterimol/B4: 8.59053 | Sterimol/L: 21.2346 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 828.758 | Positive charged surface: 495.665 | Negative charged surface: 333.093 | Volume: 508.875 | |||
| Hydrophobic surface: 681.256 | Hydrophilic surface: 147.502 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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 | ||||
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Ions/Tautomers related molecules: no related molecules available.