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| SMILES: | Brc1c2c(n(c1)C1OC(CO)C(O)C1[O-])N=CNC2=S |
| InChI: | InChI=1/C11H11BrN3O4S/c12-4-1-15(9-6(4)10(20)14-3-13-9)11-8(18)7(17)5(2-16)19-11/h1,3,5,7-8,11,16-17H,2H2,(H,13,14,20)/q-1/t5-,7+,8+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=47.4452 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.196 g/mol | logS: -2.716 | SlogP: 0.3343 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115704 | Sterimol/B1: 3.42839 | Sterimol/B2: 4.18741 | Sterimol/B3: 4.18929 | |||
| Sterimol/B4: 5.8416 | Sterimol/L: 14.2105 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 493.399 | Positive charged surface: 239.59 | Negative charged surface: 253.809 | Volume: 261.125 | |||
| Hydrophobic surface: 239.684 | Hydrophilic surface: 253.715 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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