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| SMILES: | Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)([O-])=[NH])C1C2CC(C1)C=C2 |
| InChI: | InChI=1/C14H15ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H-,16,19,20)/q-1/t7-,8+,9-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=14.9031 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.876 g/mol | logS: -3.45741 | SlogP: 1.5537 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106899 | Sterimol/B1: 3.10891 | Sterimol/B2: 3.31079 | Sterimol/B3: 4.56751 | |||
| Sterimol/B4: 6.53377 | Sterimol/L: 15.5354 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 532.51 | Positive charged surface: 244.603 | Negative charged surface: 287.907 | Volume: 301 | |||
| Hydrophobic surface: 301.295 | Hydrophilic surface: 231.215 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 3 | 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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