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| SMILES: | S(=O)([O-])(=[NH])c1ccc(N(C(C(=O)NC2CCCCC2)c2ccc(OCC)cc2)C(= O)Cn2nnc3c2cccc3)cc1 |
| InChI: | InChI=1/C30H34N6O5S/c1-2-41-24-16-12-21(13-17-24)29(30(38)32-22-8-4-3-5-9-22)36(23-14-18-25(19-15-23)42(31,39)40)28(37)20-35-27-11-7-6-10-26(27)33-34-35/h6-7,10-19,22,29H,2-5,8-9,20H2,1H3,(H3,31,32,38,39,40)/p-1/t29-/m1/s1 |
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Potential Energy Epot(MMFF94)=108.647 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 589.697 g/mol | logS: -6.98131 | SlogP: 4.3869 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.182494 | Sterimol/B1: 2.82159 | Sterimol/B2: 3.52825 | Sterimol/B3: 8.23871 | |||
| Sterimol/B4: 13.3456 | Sterimol/L: 18.5443 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 911.411 | Positive charged surface: 526.818 | Negative charged surface: 384.593 | Volume: 546.125 | |||
| Hydrophobic surface: 674.253 | Hydrophilic surface: 237.158 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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