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| SMILES: | S(=O)(=O)(N)c1ccc(cc1)CCNCC(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C18H29N3O3S/c1-13-4-3-5-17(14(13)2)21-18(22)12-20-11-10-15-6-8-16(9-7-15)25(19,23)24/h6-9,13-14,17,20H,3-5,10-12H2,1-2H3,(H,21,22)(H2,19,23,24)/t13-,14-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=49.331 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.514 g/mol | logS: -3.77416 | SlogP: 1.40697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0318114 | Sterimol/B1: 2.29579 | Sterimol/B2: 3.44527 | Sterimol/B3: 5.00189 | |||
| Sterimol/B4: 5.24757 | Sterimol/L: 21.2898 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.97 | Positive charged surface: 436.85 | Negative charged surface: 227.12 | Volume: 353.5 | |||
| Hydrophobic surface: 439.341 | Hydrophilic surface: 224.629 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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: 1 | ||||
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