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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C(NC(=O)c1occc1)C |
| InChI: | InChI=1/C16H19N3O5S/c1-11(19-16(21)14-3-2-10-24-14)15(20)18-9-8-12-4-6-13(7-5-12)25(17,22)23/h2-7,10-11H,8-9H2,1H3,(H4,17,18,19,20,21,22,23)/p-1/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=39.0527 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.402 g/mol | logS: -3.86273 | SlogP: 0.72837 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0366491 | Sterimol/B1: 2.29787 | Sterimol/B2: 2.50692 | Sterimol/B3: 4.39224 | |||
| Sterimol/B4: 7.66359 | Sterimol/L: 19.8106 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.317 | Positive charged surface: 321.154 | Negative charged surface: 313.164 | Volume: 321.25 | |||
| Hydrophobic surface: 420.339 | Hydrophilic surface: 213.978 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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