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| SMILES: | S(C=1C(C2N(C(=O)C2C(O)C)C=1C(=O)[O-])C)C1CC([NH2+]C1)C1CC[NH +](CC1)C |
| InChI: | InChI=1/C20H31N3O4S/c1-10-16-15(11(2)24)19(25)23(16)17(20(26)27)18(10)28-13-8-14(21-9-13)12-4-6-22(3)7-5-12/h10-16,21,24H,4-9H2,1-3H3,(H,26,27)/p+1/t10-,11-,13-,14-,15+,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=87.4582 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.559 g/mol | logS: -2.4001 | SlogP: -2.8324 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0412331 | Sterimol/B1: 2.48477 | Sterimol/B2: 3.75144 | Sterimol/B3: 3.80939 | |||
| Sterimol/B4: 7.01213 | Sterimol/L: 20.0397 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.184 | Positive charged surface: 454.84 | Negative charged surface: 162.688 | Volume: 391 | |||
| Hydrophobic surface: 398.625 | Hydrophilic surface: 251.559 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 6 | ||||||
| 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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