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| SMILES: | Clc1ccc(cc1S(=O)(=O)N1CCCCCC1)C(=O)Nc1sc2c(n1)CC[NH+](C2)Cc1 ccccc1 |
| InChI: | InChI=1/C26H29ClN4O3S2/c27-21-11-10-20(16-24(21)36(33,34)31-13-6-1-2-7-14-31)25(32)29-26-28-22-12-15-30(18-23(22)35-26)17-19-8-4-3-5-9-19/h3-5,8-11,16H,1-2,6-7,12-15,17-18H2,(H,28,29,32)/p+1 |
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Potential Energy Epot(MMFF94)=41.2017 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 546.136 g/mol | logS: -6.53468 | SlogP: 4.28747 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0285861 | Sterimol/B1: 3.37093 | Sterimol/B2: 4.20389 | Sterimol/B3: 5.5988 | |||
| Sterimol/B4: 6.6138 | Sterimol/L: 23.7024 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 825.641 | Positive charged surface: 504.526 | Negative charged surface: 321.115 | Volume: 495.125 | |||
| Hydrophobic surface: 686.913 | Hydrophilic surface: 138.728 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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
