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| SMILES: | S(C)c1nc(N)c2c3c(ncnc3N)n(c2n1)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C14H16N7O4S/c1-26-14-19-10(16)6-5-9(15)17-3-18-11(5)21(12(6)20-14)13-8(24)7(23)4(2-22)25-13/h3-4,7-8,13,22-23H,2H2,1H3,(H2,15,17,18)(H2,16,19,20)/q-1/t4-,7+,8-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=33.0542 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.393 g/mol | logS: -4.54628 | SlogP: -0.594 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.070912 | Sterimol/B1: 2.59535 | Sterimol/B2: 3.61731 | Sterimol/B3: 4.14689 | |||
| Sterimol/B4: 9.02595 | Sterimol/L: 14.4829 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 564.525 | Positive charged surface: 363.544 | Negative charged surface: 190.007 | Volume: 311 | |||
| Hydrophobic surface: 218.399 | Hydrophilic surface: 346.126 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 1 | ||||
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