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| SMILES: | S(Cc1ccccc1)C(=S)NC1C([O-])C(OC1CO)n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C18H19N6O3S2/c19-15-13-16(21-8-20-15)24(9-22-13)17-14(26)12(11(6-25)27-17)23-18(28)29-7-10-4-2-1-3-5-10/h1-5,8-9,11-12,14,17,25H,6-7H2,(H,23,28)(H2,19,20,21)/q-1/t11-,12-,14+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=70.1997 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.521 g/mol | logS: -5.46001 | SlogP: 1.6357 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0468435 | Sterimol/B1: 3.72643 | Sterimol/B2: 4.01741 | Sterimol/B3: 5.1541 | |||
| Sterimol/B4: 6.37004 | Sterimol/L: 21.1713 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.342 | Positive charged surface: 389.242 | Negative charged surface: 288.101 | Volume: 378.25 | |||
| Hydrophobic surface: 335.329 | Hydrophilic surface: 342.013 | |||||
| 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 | ||||
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