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| SMILES: | S(=O)(=O)(N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1ccc(cc1)C(=O)NC1CCC CC1 |
| InChI: | InChI=1/C25H30N4O3S/c30-25(26-20-6-2-1-3-7-20)19-10-12-21(13-11-19)33(31,32)29-16-14-18(15-17-29)24-27-22-8-4-5-9-23(22)28-24/h4-5,8-13,18,20H,1-3,6-7,14-17H2,(H,26,30)(H,27,28) |
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Potential Energy Epot(MMFF94)=52.5148 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.606 g/mol | logS: -5.42354 | SlogP: 4.1937 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0239981 | Sterimol/B1: 3.33539 | Sterimol/B2: 4.29409 | Sterimol/B3: 4.39086 | |||
| Sterimol/B4: 5.52264 | Sterimol/L: 24.9428 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 770.018 | Positive charged surface: 488.051 | Negative charged surface: 281.968 | Volume: 440.125 | |||
| Hydrophobic surface: 641.438 | Hydrophilic surface: 128.58 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.