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| SMILES: | S(=O)(=O)(CCC(NC(=O)C=1CC(O)C(O)C(NC(=O)C)C=1)C(=O)N)C |
| InChI: | InChI=1/C14H23N3O7S/c1-7(18)16-10-5-8(6-11(19)12(10)20)14(22)17-9(13(15)21)3-4-25(2,23)24/h5,9-12,19-20H,3-4,6H2,1-2H3,(H2,15,21)(H,16,18)(H,17,22)/t9-,10+,11+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=53.9135 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.418 g/mol | logS: -0.67563 | SlogP: -3.0522 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0809489 | Sterimol/B1: 3.66532 | Sterimol/B2: 4.31509 | Sterimol/B3: 4.38246 | |||
| Sterimol/B4: 6.45435 | Sterimol/L: 16.7652 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.731 | Positive charged surface: 377.694 | Negative charged surface: 245.036 | Volume: 323.375 | |||
| Hydrophobic surface: 291.347 | Hydrophilic surface: 331.384 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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: no related molecules available.