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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=S)Nc1ccc(S(=O)([O-])=[NH]) cc1 |
| InChI: | InChI=1/C15H17N4O4S3/c16-25(20,21)13-5-1-11(2-6-13)9-10-18-15(24)19-12-3-7-14(8-4-12)26(17,22)23/h1-8H,9-10H2,(H5-,16,17,18,19,20,21,22,23,24)/q-1/p-1 |
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Potential Energy Epot(MMFF94)=55.9699 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.515 g/mol | logS: -4.9762 | SlogP: 1.15887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0281411 | Sterimol/B1: 2.72924 | Sterimol/B2: 3.12436 | Sterimol/B3: 4.2183 | |||
| Sterimol/B4: 4.92135 | Sterimol/L: 21.8584 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.304 | Positive charged surface: 273.158 | Negative charged surface: 382.146 | Volume: 340.5 | |||
| Hydrophobic surface: 353.889 | Hydrophilic surface: 301.415 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 1 | Acid groups: 6 | 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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