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| SMILES: | S(CCCCC(=O)NC(Cc1ccccc1)C(=O)[O-])c1ncnc2[nH]cnc12 |
| InChI: | InChI=1/C19H21N5O3S/c25-15(24-14(19(26)27)10-13-6-2-1-3-7-13)8-4-5-9-28-18-16-17(21-11-20-16)22-12-23-18/h1-3,6-7,11-12,14H,4-5,8-10H2,(H,24,25)(H,26,27)(H,20,21,22,23)/p-1/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=55.779 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.467 g/mol | logS: -5.34829 | SlogP: 1.09267 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0421224 | Sterimol/B1: 2.50849 | Sterimol/B2: 3.25988 | Sterimol/B3: 4.17187 | |||
| Sterimol/B4: 9.01984 | Sterimol/L: 19.5862 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.388 | Positive charged surface: 447.969 | Negative charged surface: 236.419 | Volume: 366.125 | |||
| Hydrophobic surface: 421.821 | Hydrophilic surface: 262.567 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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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