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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)CNC(=O)c1ccccc1OCC |
| InChI: | InChI=1/C19H23N3O5S/c1-2-27-17-6-4-3-5-16(17)19(24)22-13-18(23)21-12-11-14-7-9-15(10-8-14)28(20,25)26/h3-10H,2,11-13H2,1H3,(H4,20,21,22,23,24,25,26)/p-1 |
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Potential Energy Epot(MMFF94)=72.0975 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.467 g/mol | logS: -4.16154 | SlogP: 1.14557 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0416949 | Sterimol/B1: 2.19251 | Sterimol/B2: 3.89557 | Sterimol/B3: 4.49928 | |||
| Sterimol/B4: 8.94471 | Sterimol/L: 21.2213 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.677 | Positive charged surface: 409.954 | Negative charged surface: 304.723 | Volume: 370 | |||
| Hydrophobic surface: 490.898 | Hydrophilic surface: 223.779 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 3 | 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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