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| SMILES: | S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CN(CC=1NC(=O)c2c(N=1)cccc2)CC |
| InChI: | InChI=1/C21H25N5O4S/c1-2-26(13-19-24-18-6-4-3-5-17(18)21(28)25-19)14-20(27)23-12-11-15-7-9-16(10-8-15)31(22,29)30/h3-10H,2,11-14H2,1H3,(H,23,27)(H2,22,29,30)(H,24,25,28) |
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Potential Energy Epot(MMFF94)=77.0654 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.528 g/mol | logS: -4.6451 | SlogP: 0.78817 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0603452 | Sterimol/B1: 2.1204 | Sterimol/B2: 3.48101 | Sterimol/B3: 5.07742 | |||
| Sterimol/B4: 8.25646 | Sterimol/L: 21.7644 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 736.95 | Positive charged surface: 454.054 | Negative charged surface: 282.896 | Volume: 398.875 | |||
| Hydrophobic surface: 463.059 | Hydrophilic surface: 273.891 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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Ions/Tautomers related molecules
