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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C(NC(=O)c1ccccc1)C(C)C |
| InChI: | InChI=1/C20H25N3O4S/c1-14(2)18(23-19(24)16-6-4-3-5-7-16)20(25)22-13-12-15-8-10-17(11-9-15)28(21,26)27/h3-11,14,18H,12-13H2,1-2H3,(H4,21,22,23,24,25,26,27)/p-1/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.2619 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.495 g/mol | logS: -4.5147 | SlogP: 1.77147 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.043491 | Sterimol/B1: 2.52712 | Sterimol/B2: 3.16242 | Sterimol/B3: 4.23393 | |||
| Sterimol/B4: 8.57182 | Sterimol/L: 21.6075 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.087 | Positive charged surface: 378.423 | Negative charged surface: 323.664 | Volume: 379 | |||
| Hydrophobic surface: 498.099 | Hydrophilic surface: 203.988 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 3 | 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: 1 | ||||
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