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| SMILES: | s1cccc1-c1nc(SCC(=O)NCCc2ccc(S(=O)([O-])=[NH])cc2)[nH]n1 |
| InChI: | InChI=1/C16H17N5O3S3/c17-27(23,24)12-5-3-11(4-6-12)7-8-18-14(22)10-26-16-19-15(20-21-16)13-2-1-9-25-13/h1-6,9H,7-8,10H2,(H4,17,18,19,20,21,22,23,24)/p-1 |
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Potential Energy Epot(MMFF94)=39.797 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.534 g/mol | logS: -6.16767 | SlogP: 1.95577 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0205536 | Sterimol/B1: 3.28814 | Sterimol/B2: 3.48274 | Sterimol/B3: 3.56277 | |||
| Sterimol/B4: 6.24423 | Sterimol/L: 23.0284 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.523 | Positive charged surface: 327.181 | Negative charged surface: 356.342 | Volume: 352.75 | |||
| Hydrophobic surface: 414.779 | Hydrophilic surface: 268.744 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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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