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| SMILES: | S(CCC(N)c1occ(n1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C |
| InChI: | InChI=1/C19H23N5O3S/c1-28-7-6-13(20)19-24-16(10-27-19)18(26)23-15(17(21)25)8-11-9-22-14-5-3-2-4-12(11)14/h2-5,9-10,13,15,22H,6-8,20H2,1H3,(H2,21,25)(H,23,26)/t13-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=73.691 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.491 g/mol | logS: -3.58668 | SlogP: 1.83067 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0778772 | Sterimol/B1: 2.46117 | Sterimol/B2: 5.71605 | Sterimol/B3: 6.32784 | |||
| Sterimol/B4: 6.7237 | Sterimol/L: 19.996 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.323 | Positive charged surface: 408.106 | Negative charged surface: 281.963 | Volume: 371.875 | |||
| Hydrophobic surface: 418.594 | Hydrophilic surface: 275.729 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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.