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| SMILES: | S(CC(=O)N1C2C(c3cc(ccc13)C)C[NH+](CC2)C)c1[nH]c2cccnc2n1 |
| InChI: | InChI=1/C21H23N5OS/c1-13-5-6-17-14(10-13)15-11-25(2)9-7-18(15)26(17)19(27)12-28-21-23-16-4-3-8-22-20(16)24-21/h3-6,8,10,15,18H,7,9,11-12H2,1-2H3,(H,22,23,24)/p+1/t15-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=75.2039 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.523 g/mol | logS: -6.05354 | SlogP: 1.77582 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0321146 | Sterimol/B1: 2.02913 | Sterimol/B2: 2.81641 | Sterimol/B3: 3.50182 | |||
| Sterimol/B4: 9.96848 | Sterimol/L: 19.1412 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.342 | Positive charged surface: 462.644 | Negative charged surface: 205.698 | Volume: 378.125 | |||
| Hydrophobic surface: 488.806 | Hydrophilic surface: 179.536 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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