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| SMILES: | s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)NC2CCCc3c2cccc3)cc1C |
| InChI: | InChI=1/C23H24N4O2S/c1-3-21-25-26(23(29)19-12-20-18(27(19)21)11-14(2)30-20)13-22(28)24-17-10-6-8-15-7-4-5-9-16(15)17/h4-5,7,9,11-12,17H,3,6,8,10,13H2,1-2H3,(H,24,28)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=103.446 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.537 g/mol | logS: -5.49109 | SlogP: 4.32789 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0480952 | Sterimol/B1: 2.2643 | Sterimol/B2: 3.58901 | Sterimol/B3: 4.33216 | |||
| Sterimol/B4: 9.22795 | Sterimol/L: 19.0028 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.018 | Positive charged surface: 421.301 | Negative charged surface: 271.717 | Volume: 395.875 | |||
| Hydrophobic surface: 583.858 | Hydrophilic surface: 109.16 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.