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| SMILES: | S(C(C)(C)C)CC(NC(=O)C([NH3+])C(C)C)C(=O)NC(C(O)C)C(=O)N |
| InChI: | InChI=1/C16H32N4O4S/c1-8(2)11(17)15(24)19-10(7-25-16(4,5)6)14(23)20-12(9(3)21)13(18)22/h8-12,21H,7,17H2,1-6H3,(H2,18,22)(H,19,24)(H,20,23)/p+1/t9-,10+,11-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=67.0928 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.53 g/mol | logS: -2.71014 | SlogP: -1.3797 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101615 | Sterimol/B1: 3.66321 | Sterimol/B2: 3.78671 | Sterimol/B3: 4.38122 | |||
| Sterimol/B4: 7.98751 | Sterimol/L: 14.6826 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.968 | Positive charged surface: 454.507 | Negative charged surface: 200.461 | Volume: 374.125 | |||
| Hydrophobic surface: 307.391 | Hydrophilic surface: 347.577 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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