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| SMILES: | s1cccc1C(=O)N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)C1CC[NH2+]CC1 |
| InChI: | InChI=1/C21H29N5O4S/c27-18-15(3-1-7-23-18)24-19(28)16-13-25(20(29)14-5-8-22-9-6-14)10-11-26(16)21(30)17-4-2-12-31-17/h2,4,12,14-16,22H,1,3,5-11,13H2,(H,23,27)(H,24,28)/p+1/t15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=79.3052 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 448.568 g/mol | logS: -2.39604 | SlogP: -1.2307 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0720135 | Sterimol/B1: 2.87942 | Sterimol/B2: 3.56896 | Sterimol/B3: 4.45311 | |||
| Sterimol/B4: 11.4326 | Sterimol/L: 16.4553 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.823 | Positive charged surface: 510.15 | Negative charged surface: 196.673 | Volume: 416.375 | |||
| Hydrophobic surface: 521.101 | Hydrophilic surface: 185.722 | |||||
| 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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