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| SMILES: | S(CCC(NC(=O)C(NC(=O)N1CC(=O)Nc2c1cccc2)C(C)C)C(=O)[O-])C |
| InChI: | InChI=1/C19H26N4O5S/c1-11(2)16(17(25)21-13(18(26)27)8-9-29-3)22-19(28)23-10-15(24)20-12-6-4-5-7-14(12)23/h4-7,11,13,16H,8-10H2,1-3H3,(H,20,24)(H,21,25)(H,22,28)(H,26,27)/p-1/t13-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=68.5859 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.498 g/mol | logS: -4.02639 | SlogP: 0.1671 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0810003 | Sterimol/B1: 2.53359 | Sterimol/B2: 3.12754 | Sterimol/B3: 4.1887 | |||
| Sterimol/B4: 10.7945 | Sterimol/L: 17.7077 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.285 | Positive charged surface: 393.47 | Negative charged surface: 298.815 | Volume: 386.75 | |||
| Hydrophobic surface: 417.458 | Hydrophilic surface: 274.827 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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