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| SMILES: | S=C1N=CNc2n(cnc12)C1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C 1[O-] |
| InChI: | InChI=1/C29H25N4O4S/c34-24-22(37-28(25(24)35)33-18-32-23-26(33)30-17-31-27(23)38)16-36-29(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,22,24-25,28,34H,16H2,(H,30,31,38)/q-1/t22-,24-,25-,28+/m0/s1 |
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Potential Energy Epot(MMFF94)=149.7 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 525.609 g/mol | logS: -7.58841 | SlogP: 4.4855 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.212956 | Sterimol/B1: 2.51543 | Sterimol/B2: 5.77084 | Sterimol/B3: 6.36334 | |||
| Sterimol/B4: 9.65382 | Sterimol/L: 18.1897 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 785.278 | Positive charged surface: 435.535 | Negative charged surface: 349.743 | Volume: 486.25 | |||
| Hydrophobic surface: 582.587 | Hydrophilic surface: 202.691 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | Oprea's lead like rule: 0 | ||||
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