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| SMILES: | S=C1N=C(NCc2ccc(cc2)C(=O)NCC(CCCC)CC)c2c(N1)cccc2 |
| InChI: | InChI=1/C24H30N4OS/c1-3-5-8-17(4-2)15-26-23(29)19-13-11-18(12-14-19)16-25-22-20-9-6-7-10-21(20)27-24(30)28-22/h6-7,9-14,17H,3-5,8,15-16H2,1-2H3,(H,26,29)(H2,25,27,28,30)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.0102 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.597 g/mol | logS: -7.97329 | SlogP: 5.146 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0374251 | Sterimol/B1: 3.29165 | Sterimol/B2: 3.48071 | Sterimol/B3: 5.4712 | |||
| Sterimol/B4: 7.08679 | Sterimol/L: 23.1287 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 769.328 | Positive charged surface: 464.545 | Negative charged surface: 304.783 | Volume: 426 | |||
| Hydrophobic surface: 554.914 | Hydrophilic surface: 214.414 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.