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| SMILES: | S(CCC(NC(=O)C([NH3+])CCCNC(=[NH2+])N)C(=O)[O-])C |
| InChI: | InChI=1/C11H23N5O3S/c1-20-6-4-8(10(18)19)16-9(17)7(12)3-2-5-15-11(13)14/h7-8H,2-6,12H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15)/p+1/t7-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=-32.2953 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 306.411 g/mol | logS: -1.57971 | SlogP: -4.9717 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0333817 | Sterimol/B1: 2.67535 | Sterimol/B2: 2.71594 | Sterimol/B3: 3.8788 | |||
| Sterimol/B4: 7.53172 | Sterimol/L: 18.5253 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.144 | Positive charged surface: 419.014 | Negative charged surface: 172.129 | Volume: 292.5 | |||
| Hydrophobic surface: 236.561 | Hydrophilic surface: 354.583 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 4 | |||
| 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: 0 | ||||
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