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| SMILES: | SCC(Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)N)C |
| InChI: | InChI=1/C15H21N3O3S/c1-10(14(20)17-8-13(16)19)18-15(21)12(9-22)7-11-5-3-2-4-6-11/h2-6,10,12,22H,7-9H2,1H3,(H2,16,19)(H,17,20)(H,18,21)/t10-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=64.0568 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.417 g/mol | logS: -3.11576 | SlogP: -0.11873 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.050532 | Sterimol/B1: 2.80301 | Sterimol/B2: 3.48382 | Sterimol/B3: 4.16097 | |||
| Sterimol/B4: 8.20273 | Sterimol/L: 16.7567 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 585.681 | Positive charged surface: 368.622 | Negative charged surface: 217.059 | Volume: 305.875 | |||
| Hydrophobic surface: 346.926 | Hydrophilic surface: 238.755 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.