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| SMILES: | s1cccc1CC(NC(=O)C1N(CCC1NC(=O)Nc1cc(SC)ccc1)C(=O)c1n(ccc1)C) C(=O)N |
| InChI: | InChI=1/C26H30N6O4S2/c1-31-11-4-9-21(31)25(35)32-12-10-19(30-26(36)28-16-6-3-7-17(14-16)37-2)22(32)24(34)29-20(23(27)33)15-18-8-5-13-38-18/h3-9,11,13-14,19-20,22H,10,12,15H2,1-2H3,(H2,27,33)(H,29,34)(H2,28,30,36)/t19-,20-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=120.423 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 554.696 g/mol | logS: -5.212 | SlogP: 2.78527 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106494 | Sterimol/B1: 3.98822 | Sterimol/B2: 5.3928 | Sterimol/B3: 6.52647 | |||
| Sterimol/B4: 9.05004 | Sterimol/L: 19.9909 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 859.252 | Positive charged surface: 505.415 | Negative charged surface: 353.837 | Volume: 504.25 | |||
| Hydrophobic surface: 619.196 | Hydrophilic surface: 240.056 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.