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| SMILES: | S(C(=O)CCCC[n+]1ccccc1)c1ccccc1C(=O)Nc1ccc(cc1)C(=O)NCCC(=O) N |
| InChI: | InChI=1/C27H28N4O4S/c28-24(32)15-16-29-26(34)20-11-13-21(14-12-20)30-27(35)22-8-2-3-9-23(22)36-25(33)10-4-7-19-31-17-5-1-6-18-31/h1-3,5-6,8-9,11-14,17-18H,4,7,10,15-16,19H2,(H3-,28,29,30,32,34,35)/p+1 |
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Potential Energy Epot(MMFF94)=114.517 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 505.619 g/mol | logS: -5.76147 | SlogP: 3.5872 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0774766 | Sterimol/B1: 2.52334 | Sterimol/B2: 4.32207 | Sterimol/B3: 4.57802 | |||
| Sterimol/B4: 15.9607 | Sterimol/L: 18.2234 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 869.296 | Positive charged surface: 555.055 | Negative charged surface: 314.241 | Volume: 478.625 | |||
| Hydrophobic surface: 616.127 | Hydrophilic surface: 253.169 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.