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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)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.7391 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.516 g/mol | logS: -4.07883 | SlogP: 1.4458 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0439212 | Sterimol/B1: 2.39786 | Sterimol/B2: 3.48657 | Sterimol/B3: 6.28014 | |||
| Sterimol/B4: 7.01701 | Sterimol/L: 21.6004 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 745.167 | Positive charged surface: 440.044 | Negative charged surface: 305.123 | Volume: 401.625 | |||
| Hydrophobic surface: 328.835 | Hydrophilic surface: 416.332 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
