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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=S)NC2CC[NH+](CC2)CCC)cc1 |
| InChI: | InChI=1/C15H24N4O2S2/c1-2-9-19-10-7-13(8-11-19)18-15(22)17-12-3-5-14(6-4-12)23(16,20)21/h3-6,13H,2,7-11H2,1H3,(H4,16,17,18,20,21,22) |
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Potential Energy Epot(MMFF94)=33.0511 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.515 g/mol | logS: -3.85069 | SlogP: 0.4019 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0312827 | Sterimol/B1: 2.85618 | Sterimol/B2: 2.98481 | Sterimol/B3: 4.86211 | |||
| Sterimol/B4: 5.03128 | Sterimol/L: 20.4416 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.565 | Positive charged surface: 381.868 | Negative charged surface: 249.697 | Volume: 332.25 | |||
| Hydrophobic surface: 398.858 | Hydrophilic surface: 232.707 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 1 | 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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