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| SMILES: | s1c2CCCCc2c2c1N=C(NC2=O)CN1CCN(S(=O)(=O)\C=C\c2ccccc2)CC1 |
| InChI: | InChI=1/C23H26N4O3S2/c28-22-21-18-8-4-5-9-19(18)31-23(21)25-20(24-22)16-26-11-13-27(14-12-26)32(29,30)15-10-17-6-2-1-3-7-17/h1-3,6-7,10,15H,4-5,8-9,11-14,16H2,(H,24,25,28)/b15-10+ |
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Potential Energy Epot(MMFF94)=96.2788 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 470.618 g/mol | logS: -5.21651 | SlogP: 3.01854 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101364 | Sterimol/B1: 2.96558 | Sterimol/B2: 3.47825 | Sterimol/B3: 6.33055 | |||
| Sterimol/B4: 8.3984 | Sterimol/L: 19.5109 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.457 | Positive charged surface: 464.441 | Negative charged surface: 265.016 | Volume: 422.5 | |||
| Hydrophobic surface: 597.395 | Hydrophilic surface: 132.062 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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