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| SMILES: | S(CCC(NC(=O)C(NCC([NH2+]CC([NH3+])CS)C(C)C)Cc1ccccc1)C(=O)[O -])C |
| InChI: | InChI=1/C22H38N4O3S2/c1-15(2)20(24-12-17(23)14-30)13-25-19(11-16-7-5-4-6-8-16)21(27)26-18(22(28)29)9-10-31-3/h4-8,15,17-20,24-25,30H,9-14,23H2,1-3H3,(H,26,27)(H,28,29)/p+1/t17-,18-,19+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=65.8034 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.711 g/mol | logS: -3.93809 | SlogP: -1.69663 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.124532 | Sterimol/B1: 2.477 | Sterimol/B2: 5.34391 | Sterimol/B3: 5.83449 | |||
| Sterimol/B4: 9.78046 | Sterimol/L: 17.9031 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 736.82 | Positive charged surface: 464.742 | Negative charged surface: 272.078 | Volume: 469.375 | |||
| Hydrophobic surface: 514.769 | Hydrophilic surface: 222.051 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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