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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=O)C(OC(=O)c2cc3c4CC(CCc4[nH]c3cc 2)C)C)cc1 |
| InChI: | InChI=1/C23H25N3O5S/c1-13-3-9-20-18(11-13)19-12-15(4-10-21(19)26-20)23(28)31-14(2)22(27)25-16-5-7-17(8-6-16)32(24,29)30/h4-8,10,12-14H,3,9,11H2,1-2H3,(H4,24,25,26,27,28,29,30)/p-1/t13-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=70.3314 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.527 g/mol | logS: -6.23518 | SlogP: 3.44824 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0221361 | Sterimol/B1: 2.45487 | Sterimol/B2: 2.93798 | Sterimol/B3: 5.04662 | |||
| Sterimol/B4: 6.7601 | Sterimol/L: 23.6753 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 746.728 | Positive charged surface: 421.918 | Negative charged surface: 319.245 | Volume: 411.875 | |||
| Hydrophobic surface: 506.75 | Hydrophilic surface: 239.978 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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