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| SMILES: | S1C2N(C(=O)C2NC(=O)C(NC(=O)N2CCN(CC)C(=O)C2=O)c2ccc(O)cc2)C( C(=O)[O-])=C(C1)CSc1nnnn1C |
| InChI: | InChI=1/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/p-1/t15-,16-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=100.041 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 644.67 g/mol | logS: -5.34299 | SlogP: -1.992 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0324099 | Sterimol/B1: 3.5148 | Sterimol/B2: 3.87492 | Sterimol/B3: 4.86132 | |||
| Sterimol/B4: 8.49764 | Sterimol/L: 26.0581 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 903.75 | Positive charged surface: 454.551 | Negative charged surface: 382.129 | Volume: 538 | |||
| Hydrophobic surface: 457.485 | Hydrophilic surface: 446.265 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 9 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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