 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(CC=C)c1nc2c(ncnc2N)n1C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C13H16N5O4S/c1-2-3-23-13-17-7-10(14)15-5-16-11(7)18(13)12-9(21)8(20)6(4-19)22-12/h2,5-6,8-9,12,19-20H,1,3-4H2,(H2,14,15,16)/q-1/t6-,8+,9+,12+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=51.0624 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.368 g/mol | logS: -3.15357 | SlogP: -0.1682 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101402 | Sterimol/B1: 2.42266 | Sterimol/B2: 3.66252 | Sterimol/B3: 4.39094 | |||
| Sterimol/B4: 9.29995 | Sterimol/L: 14.0551 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 552.593 | Positive charged surface: 364.394 | Negative charged surface: 188.2 | Volume: 287.125 | |||
| Hydrophobic surface: 212.128 | Hydrophilic surface: 340.465 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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 | ||||
|
