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| SMILES: | S(CC(NC(=O)C)C(O)=O)c1nc(nc(n1)NCC)NC(C)C |
| InChI: | InChI=1/C13H22N6O3S/c1-5-14-11-17-12(15-7(2)3)19-13(18-11)23-6-9(10(21)22)16-8(4)20/h7,9H,5-6H2,1-4H3,(H,16,20)(H,21,22)(H2,14,15,17,18,19)/t9-/m0/s1 |
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Potential Energy Epot(MMFF94)=-50.2147 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.424 g/mol | logS: -4.02714 | SlogP: 0.8051 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0631413 | Sterimol/B1: 1.97272 | Sterimol/B2: 2.85494 | Sterimol/B3: 3.93479 | |||
| Sterimol/B4: 11.4462 | Sterimol/L: 15.1722 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.872 | Positive charged surface: 420.579 | Negative charged surface: 206.293 | Volume: 315.875 | |||
| Hydrophobic surface: 312.764 | Hydrophilic surface: 314.108 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
