 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(CC1[NH2+]C(C(O)C1[O-])c1c2ncnc(N)c2[nH]c1)C |
| InChI: | InChI=1/C12H16N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17,19H,3H2,1H3,(H2,13,15,16)/q-1/p+1/t6-,8+,10-,11+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=7.84358 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 295.367 g/mol | logS: -1.10185 | SlogP: -0.8547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130497 | Sterimol/B1: 2.27394 | Sterimol/B2: 4.19195 | Sterimol/B3: 4.2082 | |||
| Sterimol/B4: 7.46424 | Sterimol/L: 15.2575 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 510.096 | Positive charged surface: 334.206 | Negative charged surface: 175.89 | Volume: 263.125 | |||
| Hydrophobic surface: 211.205 | Hydrophilic surface: 298.891 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 1 | Basic groups: 1 | |||
| 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 | ||||
|
