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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=S)NC2CC([NH2+]C(C2)(C)C)(C)C)cc1 |
| InChI: | InChI=1/C16H26N4O2S2/c1-15(2)9-12(10-16(3,4)20-15)19-14(23)18-11-5-7-13(8-6-11)24(17,21)22/h5-8,12,20H,9-10H2,1-4H3,(H4,17,18,19,21,22,23) |
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Potential Energy Epot(MMFF94)=55.6628 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.542 g/mol | logS: -4.4996 | SlogP: 1.2276 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0586696 | Sterimol/B1: 2.52002 | Sterimol/B2: 3.56067 | Sterimol/B3: 5.54964 | |||
| Sterimol/B4: 5.96121 | Sterimol/L: 17.8421 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.847 | Positive charged surface: 349.067 | Negative charged surface: 272.779 | Volume: 349.75 | |||
| Hydrophobic surface: 365.193 | Hydrophilic surface: 256.654 | |||||
| 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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