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| SMILES: | S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)CN2C(=O)C3C(CCCC3)C2=O)cc1 |
| InChI: | InChI=1/C20H21N5O5S/c26-17(12-25-18(27)15-4-1-2-5-16(15)19(25)28)23-13-6-8-14(9-7-13)31(29,30)24-20-21-10-3-11-22-20/h3,6-11,15-16H,1-2,4-5,12H2,(H,23,26)(H,21,22,24)/t15-,16+ |
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Potential Energy Epot(MMFF94)=12.35 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.484 g/mol | logS: -4.45192 | SlogP: 1.3911 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0458337 | Sterimol/B1: 2.47488 | Sterimol/B2: 3.62204 | Sterimol/B3: 4.30818 | |||
| Sterimol/B4: 7.3409 | Sterimol/L: 20.3231 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.304 | Positive charged surface: 430.681 | Negative charged surface: 244.623 | Volume: 380.25 | |||
| Hydrophobic surface: 457.973 | Hydrophilic surface: 217.331 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.