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| SMILES: | S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)CCCN2C(=O)c3c(cccc3)C2=O)cc1 |
| InChI: | InChI=1/C22H19N5O5S/c28-19(7-3-14-27-20(29)17-5-1-2-6-18(17)21(27)30)25-15-8-10-16(11-9-15)33(31,32)26-22-23-12-4-13-24-22/h1-2,4-6,8-13H,3,7,14H2,(H,25,28)(H,23,24,26) |
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Potential Energy Epot(MMFF94)=27.877 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.49 g/mol | logS: -5.18129 | SlogP: 2.2923 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0353659 | Sterimol/B1: 3.41422 | Sterimol/B2: 4.10625 | Sterimol/B3: 4.65982 | |||
| Sterimol/B4: 5.35896 | Sterimol/L: 22.6582 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.711 | Positive charged surface: 428.934 | Negative charged surface: 301.777 | Volume: 401.875 | |||
| Hydrophobic surface: 499.16 | Hydrophilic surface: 231.551 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.