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| SMILES: | S1(=O)(=O)N=C(NCCCC(=O)NC2CCCc3c2cccc3)c2c1cccc2 |
| InChI: | InChI=1/C21H23N3O3S/c25-20(23-18-11-5-8-15-7-1-2-9-16(15)18)13-6-14-22-21-17-10-3-4-12-19(17)28(26,27)24-21/h1-4,7,9-10,12,18H,5-6,8,11,13-14H2,(H,22,24)(H,23,25)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.6118 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.499 g/mol | logS: -4.95225 | SlogP: 2.79457 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0428488 | Sterimol/B1: 2.41305 | Sterimol/B2: 3.581 | Sterimol/B3: 4.97306 | |||
| Sterimol/B4: 7.40008 | Sterimol/L: 19.9124 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.238 | Positive charged surface: 392.455 | Negative charged surface: 281.783 | Volume: 366.125 | |||
| Hydrophobic surface: 524.212 | Hydrophilic surface: 150.026 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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Ions/Tautomers related molecules: no related molecules available.