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| SMILES: | S(C)c1nc(nc2ncc(nc12)CN(C)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O )[O-])N |
| InChI: | InChI=1/C21H23N7O5S/c1-28(10-12-9-23-17-16(24-12)19(34-2)27-21(22)26-17)13-5-3-11(4-6-13)18(31)25-14(20(32)33)7-8-15(29)30/h3-6,9,14H,7-8,10H2,1-2H3,(H,25,31)(H,29,30)(H,32,33)(H2,22,23,26,27)/p-2/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=92.6842 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 483.509 g/mol | logS: -5.06991 | SlogP: -0.9949 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0553167 | Sterimol/B1: 2.47172 | Sterimol/B2: 2.99847 | Sterimol/B3: 5.76786 | |||
| Sterimol/B4: 8.96592 | Sterimol/L: 20.9489 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 760.309 | Positive charged surface: 439.943 | Negative charged surface: 320.366 | Volume: 421.5 | |||
| Hydrophobic surface: 353.695 | Hydrophilic surface: 406.614 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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