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| SMILES: | s1cccc1C(N(C)C)CNC(=O)CCCNC1=NS(=O)(=O)c2c1cccc2 |
| InChI: | InChI=1/C19H24N4O3S2/c1-23(2)15(16-8-6-12-27-16)13-21-18(24)10-5-11-20-19-14-7-3-4-9-17(14)28(25,26)22-19/h3-4,6-9,12,15H,5,10-11,13H2,1-2H3,(H,20,22)(H,21,24)/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.7213 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.558 g/mol | logS: -3.75595 | SlogP: 2.0814 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0278062 | Sterimol/B1: 2.12325 | Sterimol/B2: 3.82343 | Sterimol/B3: 5.51206 | |||
| Sterimol/B4: 5.63832 | Sterimol/L: 21.5177 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.426 | Positive charged surface: 424.38 | Negative charged surface: 274.046 | Volume: 377.125 | |||
| Hydrophobic surface: 541.052 | Hydrophilic surface: 157.374 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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