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| SMILES: | S(=[NH])(=[NH])(CC(CC(C)C)C(=O)NC1Cc2c3c(n(CCCCCCNC1=O)c2)cc cc3)C |
| InChI: | InChI=1/C25H39N5O2S/c1-18(2)14-20(17-33(3,26)27)24(31)29-22-15-19-16-30(23-11-7-6-10-21(19)23)13-9-5-4-8-12-28-25(22)32/h6-7,10-11,16,18,20,22,26-27H,4-5,8-9,12-15,17H2,1-3H3,(H,28,32)(H,29,31)/t20-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=246.245 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 473.686 g/mol | logS: -5.48597 | SlogP: 3.46707 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106503 | Sterimol/B1: 2.12834 | Sterimol/B2: 5.76871 | Sterimol/B3: 7.00533 | |||
| Sterimol/B4: 7.27874 | Sterimol/L: 16.562 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 737.13 | Positive charged surface: 514.47 | Negative charged surface: 216.71 | Volume: 469 | |||
| Hydrophobic surface: 586.269 | Hydrophilic surface: 150.861 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.