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| SMILES: | S(Cc1ccccc1)C(=O)C(NC(=O)C1N(CCC1)C(=O)C(NC(=O)C(NC(=O)CCC(= O)[O-])C)C)Cc1ccccc1 |
| InChI: | InChI=1/C31H38N4O7S/c1-20(32-26(36)15-16-27(37)38)28(39)33-21(2)30(41)35-17-9-14-25(35)29(40)34-24(18-22-10-5-3-6-11-22)31(42)43-19-23-12-7-4-8-13-23/h3-8,10-13,20-21,24-25H,9,14-19H2,1-2H3,(H,32,36)(H,33,39)(H,34,40)(H,37,38)/p-1/t20-,21-,24-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=100.672 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 609.724 g/mol | logS: -6.37822 | SlogP: 0.97077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109433 | Sterimol/B1: 5.68602 | Sterimol/B2: 5.73173 | Sterimol/B3: 5.90228 | |||
| Sterimol/B4: 9.12337 | Sterimol/L: 25.093 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 990.812 | Positive charged surface: 590.545 | Negative charged surface: 400.268 | Volume: 577.875 | |||
| Hydrophobic surface: 686.137 | Hydrophilic surface: 304.675 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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