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| SMILES: | S(CCNC(=O)CCc1ccc(O)cc1)c1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C21H25N6O6S/c22-18-15-19(27(10-24-15)20-17(32)16(31)13(9-28)33-20)26-21(25-18)34-8-7-23-14(30)6-3-11-1-4-12(29)5-2-11/h1-2,4-5,10,13,16-17,20,28-29,31H,3,6-9H2,(H,23,30)(H2,22,25,26)/q-1/t13-,16+,17+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=57.9244 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 489.533 g/mol | logS: -4.17925 | SlogP: 0.10037 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0484578 | Sterimol/B1: 4.06857 | Sterimol/B2: 5.24176 | Sterimol/B3: 5.74216 | |||
| Sterimol/B4: 5.82633 | Sterimol/L: 23.9582 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 789.768 | Positive charged surface: 515.211 | Negative charged surface: 274.557 | Volume: 430 | |||
| Hydrophobic surface: 420.168 | Hydrophilic surface: 369.6 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | 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: 1 | Oprea's lead like rule: 0 | ||||
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