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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=O)C[NH+](CC(=O)NC(C)C)CC)cc1 |
| InChI: | InChI=1/C15H24N4O4S/c1-4-19(9-14(20)17-11(2)3)10-15(21)18-12-5-7-13(8-6-12)24(16,22)23/h5-8,11H,4,9-10H2,1-3H3,(H4,16,17,18,20,21,22,23) |
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Potential Energy Epot(MMFF94)=59.8 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.447 g/mol | logS: -2.86567 | SlogP: -0.9739 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0581874 | Sterimol/B1: 2.5393 | Sterimol/B2: 2.97658 | Sterimol/B3: 4.41563 | |||
| Sterimol/B4: 9.38047 | Sterimol/L: 18.5121 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.86 | Positive charged surface: 382.202 | Negative charged surface: 253.658 | Volume: 332 | |||
| Hydrophobic surface: 389.399 | Hydrophilic surface: 246.461 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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