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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)CSCC=C |
| InChI: | InChI=1/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/p-1/t8-,9+,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=69.9183 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.421 g/mol | logS: -3.3988 | SlogP: -0.7974 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0678681 | Sterimol/B1: 2.25587 | Sterimol/B2: 2.45484 | Sterimol/B3: 4.62797 | |||
| Sterimol/B4: 7.33243 | Sterimol/L: 16.5162 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 563.685 | Positive charged surface: 273.966 | Negative charged surface: 260.153 | Volume: 290.75 | |||
| Hydrophobic surface: 253.032 | Hydrophilic surface: 310.653 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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