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| SMILES: | S(Cc1nnn(c1)CC1[NH+]2CC(C(C1)CC2)C(=O)NCc1ccccc1OC)c1ccccc1 |
| InChI: | InChI=1/C26H31N5O2S/c1-33-25-10-6-5-7-20(25)14-27-26(32)24-17-30-12-11-19(24)13-22(30)16-31-15-21(28-29-31)18-34-23-8-3-2-4-9-23/h2-10,15,19,22,24H,11-14,16-18H2,1H3,(H,27,32)/p+1/t19-,22-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=68.6388 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 478.641 g/mol | logS: -4.57579 | SlogP: 2.9879 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.062004 | Sterimol/B1: 2.26734 | Sterimol/B2: 4.77266 | Sterimol/B3: 7.17904 | |||
| Sterimol/B4: 7.28014 | Sterimol/L: 22.6052 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 822.195 | Positive charged surface: 563.261 | Negative charged surface: 258.933 | Volume: 468.875 | |||
| Hydrophobic surface: 680.516 | Hydrophilic surface: 141.679 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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