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| SMILES: | S=C1N=C(NC(C)=C1CCCNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-]) N |
| InChI: | InChI=1/C20H25N5O5S/c1-11-14(18(31)25-20(21)23-11)3-2-10-22-13-6-4-12(5-7-13)17(28)24-15(19(29)30)8-9-16(26)27/h4-7,15,22H,2-3,8-10H2,1H3,(H,24,28)(H,26,27)(H,29,30)(H3,21,23,25,31)/p-2/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=55.1309 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 445.5 g/mol | logS: -4.59973 | SlogP: -1.2236 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0440472 | Sterimol/B1: 2.60746 | Sterimol/B2: 3.22327 | Sterimol/B3: 5.59453 | |||
| Sterimol/B4: 7.62151 | Sterimol/L: 21.6436 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.933 | Positive charged surface: 400.24 | Negative charged surface: 339.693 | Volume: 403.875 | |||
| Hydrophobic surface: 329.376 | Hydrophilic surface: 410.557 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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