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| SMILES: | S(CC1OC(n2c3c(nc2)c(ncc3)N)C([O-])C1O)CC(C)C |
| InChI: | InChI=1/C15H21N4O3S/c1-8(2)5-23-6-10-12(20)13(21)15(22-10)19-7-18-11-9(19)3-4-17-14(11)16/h3-4,7-8,10,12-13,15,20H,5-6H2,1-2H3,(H2,16,17)/q-1/t10-,12+,13+,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=66.4258 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.424 g/mol | logS: -2.03387 | SlogP: 1.5556 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.046953 | Sterimol/B1: 2.34779 | Sterimol/B2: 4.97076 | Sterimol/B3: 5.23918 | |||
| Sterimol/B4: 5.66051 | Sterimol/L: 16.7984 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.729 | Positive charged surface: 407.952 | Negative charged surface: 178.777 | Volume: 313.875 | |||
| Hydrophobic surface: 335.948 | Hydrophilic surface: 250.781 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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