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| SMILES: | s1cc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)Nc3cc(OC)cc(OC)c3)C2= O)cc1 |
| InChI: | InChI=1/C25H24N4O5S/c1-33-18-10-17(11-19(12-18)34-2)26-25(32)28-6-7-29-22(13-28)23(30)27-21-4-3-15(9-20(21)24(29)31)16-5-8-35-14-16/h3-5,8-12,14,22H,6-7,13H2,1-2H3,(H,26,32)(H,27,30)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=166.647 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 492.556 g/mol | logS: -5.83734 | SlogP: 3.7429 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0183531 | Sterimol/B1: 2.4538 | Sterimol/B2: 3.35893 | Sterimol/B3: 3.46356 | |||
| Sterimol/B4: 7.00701 | Sterimol/L: 23.5439 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 757.517 | Positive charged surface: 475.275 | Negative charged surface: 282.243 | Volume: 434.75 | |||
| Hydrophobic surface: 617.637 | Hydrophilic surface: 139.88 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.