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| SMILES: | Clc1ccc(cc1)CSCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O |
| InChI: | InChI=1/C17H17ClN5O3S/c18-10-3-1-9(2-4-10)5-27-6-11-13(24)14(25)17(26-11)23-8-22-12-15(19)20-7-21-16(12)23/h1-4,7-8,11,13-14,17,24H,5-6H2,(H2,19,20,21)/q-1/t11-,13-,14+,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=74.6245 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.874 g/mol | logS: -4.73081 | SlogP: 2.4146 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0655218 | Sterimol/B1: 3.60074 | Sterimol/B2: 4.34684 | Sterimol/B3: 5.36561 | |||
| Sterimol/B4: 5.71574 | Sterimol/L: 18.7388 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.654 | Positive charged surface: 370.422 | Negative charged surface: 276.232 | Volume: 347.375 | |||
| Hydrophobic surface: 375.225 | Hydrophilic surface: 271.429 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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