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| SMILES: | S(CCC(NC(=O)c1ccc(cc1)C1CCC(CC1)CCC)C(=O)[O-])C |
| InChI: | InChI=1/C21H31NO3S/c1-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)20(23)22-19(21(24)25)13-14-26-2/h9-12,15-16,19H,3-8,13-14H2,1-2H3,(H,22,23)(H,24,25)/p-1/t15-,16-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=60.4953 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.541 g/mol | logS: -7.47459 | SlogP: 3.3619 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0452259 | Sterimol/B1: 2.97373 | Sterimol/B2: 5.20912 | Sterimol/B3: 5.33493 | |||
| Sterimol/B4: 5.59803 | Sterimol/L: 20.4715 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.939 | Positive charged surface: 447.899 | Negative charged surface: 253.04 | Volume: 382.75 | |||
| Hydrophobic surface: 526.255 | Hydrophilic surface: 174.684 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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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