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| SMILES: | S=C1N2C3=C(N=C(NC3=O)N)NCC2CN1c1ccc(cc1)C(=O)NC(CCC(=O)[O-]) C(=O)[O-] |
| InChI: | InChI=1/C20H21N7O6S/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-2/t11-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=95.8717 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.481 g/mol | logS: -5.15733 | SlogP: -3.9427 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0612489 | Sterimol/B1: 2.49257 | Sterimol/B2: 3.01656 | Sterimol/B3: 6.34497 | |||
| Sterimol/B4: 6.81467 | Sterimol/L: 20.096 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 720.328 | Positive charged surface: 410.569 | Negative charged surface: 309.759 | Volume: 407.625 | |||
| Hydrophobic surface: 257.821 | Hydrophilic surface: 462.507 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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