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| SMILES: | S=C(N(Cc1cccnc1)CCc1[nH]c2c(n1)cccc2)NCC1OCCC1 |
| InChI: | InChI=1/C21H25N5OS/c28-21(23-14-17-6-4-12-27-17)26(15-16-5-3-10-22-13-16)11-9-20-24-18-7-1-2-8-19(18)25-20/h1-3,5,7-8,10,13,17H,4,6,9,11-12,14-15H2,(H,23,28)(H,24,25)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.8748 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.531 g/mol | logS: -4.23759 | SlogP: 3.32247 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0653752 | Sterimol/B1: 3.68367 | Sterimol/B2: 4.10164 | Sterimol/B3: 4.19287 | |||
| Sterimol/B4: 8.42462 | Sterimol/L: 19.4149 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.444 | Positive charged surface: 476.244 | Negative charged surface: 223.2 | Volume: 385.25 | |||
| Hydrophobic surface: 570.735 | Hydrophilic surface: 128.709 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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.