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| SMILES: | S(CC1Nc2c(NC1=O)cc(cc2)C(=O)NCCCCCC)Cc1ccc(cc1)C |
| InChI: | InChI=1/C24H31N3O2S/c1-3-4-5-6-13-25-23(28)19-11-12-20-21(14-19)27-24(29)22(26-20)16-30-15-18-9-7-17(2)8-10-18/h7-12,14,22,26H,3-6,13,15-16H2,1-2H3,(H,25,28)(H,27,29)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.5689 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.597 g/mol | logS: -6.98674 | SlogP: 5.23752 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0238189 | Sterimol/B1: 3.43766 | Sterimol/B2: 3.54109 | Sterimol/B3: 3.69903 | |||
| Sterimol/B4: 10.485 | Sterimol/L: 22.7332 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 790.288 | Positive charged surface: 528.952 | Negative charged surface: 261.336 | Volume: 428.5 | |||
| Hydrophobic surface: 611.061 | Hydrophilic surface: 179.227 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.