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| SMILES: | S(=O)(=O)(CC(=O)N1CC(N(CC1)C(=O)C[NH3+])C(=O)NC1CCCNC1=O)c1c cccc1 |
| InChI: | InChI=1/C20H27N5O6S/c21-11-17(26)25-10-9-24(18(27)13-32(30,31)14-5-2-1-3-6-14)12-16(25)20(29)23-15-7-4-8-22-19(15)28/h1-3,5-6,15-16H,4,7-13,21H2,(H,22,28)(H,23,29)/p+1/t15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=94.8565 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.539 g/mol | logS: -2.37206 | SlogP: -2.8636 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0423407 | Sterimol/B1: 3.5735 | Sterimol/B2: 3.96849 | Sterimol/B3: 5.46385 | |||
| Sterimol/B4: 7.72138 | Sterimol/L: 20.3672 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.983 | Positive charged surface: 505.002 | Negative charged surface: 234.98 | Volume: 415.75 | |||
| Hydrophobic surface: 461.932 | Hydrophilic surface: 278.051 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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