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| SMILES: | S(=O)(=O)(N1CCCCC1)c1ccc(N(C(C(=O)NC2CCCCC2)c2ccccc2)C(=O)c2 nccnc2)cc1 |
| InChI: | InChI=1/C30H35N5O4S/c36-29(33-24-12-6-2-7-13-24)28(23-10-4-1-5-11-23)35(30(37)27-22-31-18-19-32-27)25-14-16-26(17-15-25)40(38,39)34-20-8-3-9-21-34/h1,4-5,10-11,14-19,22,24,28H,2-3,6-9,12-13,20-21H2,(H,33,36)/t28-/m0/s1 |
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Potential Energy Epot(MMFF94)=199.318 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 561.707 g/mol | logS: -4.96484 | SlogP: 4.5837 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.186957 | Sterimol/B1: 2.50309 | Sterimol/B2: 5.19392 | Sterimol/B3: 7.97753 | |||
| Sterimol/B4: 8.35745 | Sterimol/L: 18.8167 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 830.453 | Positive charged surface: 593.936 | Negative charged surface: 236.518 | Volume: 521.375 | |||
| Hydrophobic surface: 724.171 | Hydrophilic surface: 106.282 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.