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| SMILES: | S(CCc1ccccc1)c1nc2c(n1C1OC(CO)C(O)C1[O-])N=C(NC2=O)N |
| InChI: | InChI=1/C18H20N5O5S/c19-17-21-14-11(15(27)22-17)20-18(29-7-6-9-4-2-1-3-5-9)23(14)16-13(26)12(25)10(8-24)28-16/h1-5,10,12-13,16,24-25H,6-8H2,(H3,19,21,22,27)/q-1/t10-,12-,13-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=46.4855 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.454 g/mol | logS: -4.18969 | SlogP: 0.05267 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0919362 | Sterimol/B1: 3.92479 | Sterimol/B2: 4.37352 | Sterimol/B3: 5.67389 | |||
| Sterimol/B4: 7.48805 | Sterimol/L: 16.657 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.913 | Positive charged surface: 405.133 | Negative charged surface: 254.78 | Volume: 360.25 | |||
| Hydrophobic surface: 354.155 | Hydrophilic surface: 305.758 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| 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: 1 | ||||
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