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| SMILES: | Clc1cc2NC(N(S(=O)(=O)c2cc1S(=O)([O-])=[NH])C)CSCC=C |
| InChI: | InChI=1/C12H15ClN3O4S3/c1-3-4-21-7-12-15-9-5-8(13)10(22(14,17)18)6-11(9)23(19,20)16(12)2/h3,5-6,12,15H,1,4,7H2,2H3,(H-,14,17,18)/q-1/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=13.1983 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.92 g/mol | logS: -3.59787 | SlogP: 1.6029 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0925907 | Sterimol/B1: 2.30968 | Sterimol/B2: 3.44452 | Sterimol/B3: 4.04483 | |||
| Sterimol/B4: 8.68708 | Sterimol/L: 15.8797 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.279 | Positive charged surface: 256.359 | Negative charged surface: 324.92 | Volume: 312.125 | |||
| Hydrophobic surface: 315.729 | Hydrophilic surface: 265.55 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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