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| SMILES: | S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)CCNC(=O)c2ccccc2OC)cc1 |
| InChI: | InChI=1/C21H21N5O5S/c1-31-18-6-3-2-5-17(18)20(28)22-14-11-19(27)25-15-7-9-16(10-8-15)32(29,30)26-21-23-12-4-13-24-21/h2-10,12-13H,11,14H2,1H3,(H,22,28)(H,25,27)(H,23,24,26) |
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Potential Energy Epot(MMFF94)=53.9903 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 455.495 g/mol | logS: -4.62618 | SlogP: 2.0446 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.015473 | Sterimol/B1: 3.05856 | Sterimol/B2: 3.30106 | Sterimol/B3: 4.0311 | |||
| Sterimol/B4: 7.35949 | Sterimol/L: 22.4736 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.644 | Positive charged surface: 478.765 | Negative charged surface: 254.879 | Volume: 398.125 | |||
| Hydrophobic surface: 537.373 | Hydrophilic surface: 196.271 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.