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| SMILES: | S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N1CN(CCC)C(SC1)=S)c1ccc cc1 |
| InChI: | InChI=1/C22H28N4O4S3/c1-4-10-24-11-25(12-32-21(24)31)15(13-8-6-5-7-9-13)17(27)23-14-18(28)26-16(20(29)30)22(2,3)33-19(14)26/h5-9,14-16,19H,4,10-12H2,1-3H3,(H,23,27)(H,29,30)/t14-,15+,16+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=162.202 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 508.688 g/mol | logS: -5.99117 | SlogP: 2.4156 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0800427 | Sterimol/B1: 2.26646 | Sterimol/B2: 3.79584 | Sterimol/B3: 5.05541 | |||
| Sterimol/B4: 9.64448 | Sterimol/L: 17.8634 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.833 | Positive charged surface: 375.017 | Negative charged surface: 319.927 | Volume: 449 | |||
| Hydrophobic surface: 396.314 | Hydrophilic surface: 332.519 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
