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| SMILES: | S(CC=C)c1ncnc2n(c3ncnc(N)c3c12)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C16H17N6O4S/c1-2-3-27-15-9-8-12(17)18-5-19-13(8)22(14(9)20-6-21-15)16-11(25)10(24)7(4-23)26-16/h2,5-7,10-11,16,23-24H,1,3-4H2,(H2,17,18,19)/q-1/t7-,10-,11+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=45.6685 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.416 g/mol | logS: -4.71989 | SlogP: 0.38 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0665225 | Sterimol/B1: 3.69416 | Sterimol/B2: 5.02098 | Sterimol/B3: 5.0719 | |||
| Sterimol/B4: 5.80956 | Sterimol/L: 17.9229 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.966 | Positive charged surface: 403.782 | Negative charged surface: 189.344 | Volume: 330.25 | |||
| Hydrophobic surface: 254.489 | Hydrophilic surface: 349.477 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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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