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| SMILES: | S1C2N(C(=O)C2NC(=O)C(N)c2c3c(sc2)cccc3)C(C(=O)[O-])=C(C1)C |
| InChI: | InChI=1/C18H17N3O4S2/c1-8-6-27-17-13(16(23)21(17)14(8)18(24)25)20-15(22)12(19)10-7-26-11-5-3-2-4-9(10)11/h2-5,7,12-13,17H,6,19H2,1H3,(H,20,22)(H,24,25)/p-1/t12-,13-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=91.5369 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.475 g/mol | logS: -4.80428 | SlogP: 0.4204 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0982743 | Sterimol/B1: 2.87786 | Sterimol/B2: 3.92743 | Sterimol/B3: 4.92055 | |||
| Sterimol/B4: 7.10143 | Sterimol/L: 15.6158 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.698 | Positive charged surface: 262.859 | Negative charged surface: 321.957 | Volume: 345.125 | |||
| Hydrophobic surface: 376.61 | Hydrophilic surface: 246.088 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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