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| SMILES: | S=C(Nc1ccccc1)N(CC1=Cc2cc(C)c(cc2NC1=O)C)CC1OCCC1 |
| InChI: | InChI=1/C24H27N3O2S/c1-16-11-18-13-19(23(28)26-22(18)12-17(16)2)14-27(15-21-9-6-10-29-21)24(30)25-20-7-4-3-5-8-20/h3-5,7-8,11-13,21H,6,9-10,14-15H2,1-2H3,(H,25,30)(H,26,28)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=129.869 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.565 g/mol | logS: -7.05288 | SlogP: 4.51694 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0881002 | Sterimol/B1: 3.25331 | Sterimol/B2: 4.67643 | Sterimol/B3: 6.56861 | |||
| Sterimol/B4: 7.65452 | Sterimol/L: 16.126 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.254 | Positive charged surface: 453.261 | Negative charged surface: 251.992 | Volume: 410 | |||
| Hydrophobic surface: 600.931 | Hydrophilic surface: 104.323 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.