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| SMILES: | S(=O)(=O)(NC(C(=O)N1CCCC1CNC(=O)CCCNC(=[NH2+])N)CO)c1cc2c(cc 1)cccc2 |
| InChI: | InChI=1/C23H32N6O5S/c24-23(25)26-11-3-8-21(31)27-14-18-7-4-12-29(18)22(32)20(15-30)28-35(33,34)19-10-9-16-5-1-2-6-17(16)13-19/h1-2,5-6,9-10,13,18,20,28,30H,3-4,7-8,11-12,14-15H2,(H,27,31)(H4,24,25,26)/p+1/t18-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=-27.7234 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 505.62 g/mol | logS: -4.06957 | SlogP: -1.9702 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10741 | Sterimol/B1: 2.78623 | Sterimol/B2: 4.61823 | Sterimol/B3: 6.55032 | |||
| Sterimol/B4: 9.94909 | Sterimol/L: 20.7479 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 829.748 | Positive charged surface: 549.863 | Negative charged surface: 269.195 | Volume: 468.375 | |||
| Hydrophobic surface: 515.664 | Hydrophilic surface: 314.084 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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