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| SMILES: | S(SCC([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-])CC(N)C(=O)NC(Cc1 ccc(O)cc1)C(=O)[O-] |
| InChI: | InChI=1/C24H30N4O8S2/c25-17(21(31)27-19(23(33)34)9-13-1-5-15(29)6-2-13)11-37-38-12-18(26)22(32)28-20(24(35)36)10-14-3-7-16(30)8-4-14/h1-8,17-20,29-30H,9-12,25-26H2,(H,27,31)(H,28,32)(H,33,34)(H,35,36)/p-1/t17-,18-,19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=100.115 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 565.648 g/mol | logS: -4.83711 | SlogP: -3.32846 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0516454 | Sterimol/B1: 2.76812 | Sterimol/B2: 5.00915 | Sterimol/B3: 5.92947 | |||
| Sterimol/B4: 7.3173 | Sterimol/L: 20.0076 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 840.213 | Positive charged surface: 461.709 | Negative charged surface: 378.503 | Volume: 497.5 | |||
| Hydrophobic surface: 399.606 | Hydrophilic surface: 440.607 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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