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| SMILES: | s1cccc1C(=O)N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)C1NCSC1 |
| InChI: | InChI=1/C19H25N5O4S2/c25-16-12(3-1-5-20-16)22-17(26)14-9-23(18(27)13-10-29-11-21-13)6-7-24(14)19(28)15-4-2-8-30-15/h2,4,8,12-14,21H,1,3,5-7,9-11H2,(H,20,25)(H,22,26)/t12-,13-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=177.059 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.572 g/mol | logS: -2.95779 | SlogP: -0.5416 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0487449 | Sterimol/B1: 2.40226 | Sterimol/B2: 2.93574 | Sterimol/B3: 3.83325 | |||
| Sterimol/B4: 10.4312 | Sterimol/L: 18.4142 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.082 | Positive charged surface: 455.099 | Negative charged surface: 223.984 | Volume: 392.125 | |||
| Hydrophobic surface: 469.433 | Hydrophilic surface: 209.649 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.