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| SMILES: | s1c2c(nc1C(O)(O)C(NC(=O)C1C=CC=C1)CCCNC(=[NH2+])N)cccc2 |
| InChI: | InChI=1/C19H23N5O3S/c20-18(21)22-11-5-10-15(24-16(25)12-6-1-2-7-12)19(26,27)17-23-13-8-3-4-9-14(13)28-17/h1-4,6-9,12,15,26-27H,5,10-11H2,(H,24,25)(H4,20,21,22)/p+1/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=-9.54509 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.499 g/mol | logS: -3.31547 | SlogP: -0.5842 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113115 | Sterimol/B1: 2.47149 | Sterimol/B2: 4.00067 | Sterimol/B3: 6.12792 | |||
| Sterimol/B4: 7.72124 | Sterimol/L: 17.0712 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.454 | Positive charged surface: 437.108 | Negative charged surface: 228.346 | Volume: 376.625 | |||
| Hydrophobic surface: 399.476 | Hydrophilic surface: 265.978 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 3 | |||
| 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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