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| SMILES: | S(Cc1ccc(cc1)C(=O)NC1CCCc2c1cccc2)c1[nH]c2c(n1)cncc2 |
| InChI: | InChI=1/C24H22N4OS/c29-23(26-20-7-3-5-17-4-1-2-6-19(17)20)18-10-8-16(9-11-18)15-30-24-27-21-12-13-25-14-22(21)28-24/h1-2,4,6,8-14,20H,3,5,7,15H2,(H,26,29)(H,27,28)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.2255 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.533 g/mol | logS: -6.75237 | SlogP: 5.41947 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0362488 | Sterimol/B1: 2.50749 | Sterimol/B2: 3.65298 | Sterimol/B3: 4.60972 | |||
| Sterimol/B4: 7.49407 | Sterimol/L: 22.2894 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.786 | Positive charged surface: 447.169 | Negative charged surface: 256.617 | Volume: 395.25 | |||
| Hydrophobic surface: 568.442 | Hydrophilic surface: 135.344 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
