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| SMILES: | Clc1nccc(c1)C(=O)Nc1sc2c(n1)C(CC(=O)NCC[NH+]1CCOCC1)C1(C(C2) C(CO)(C)C(O)CC1)C |
| InChI: | InChI=1/C28H38ClN5O5S/c1-27-5-3-21(36)28(2,16-35)20(27)15-19-24(18(27)14-23(37)31-7-8-34-9-11-39-12-10-34)32-26(40-19)33-25(38)17-4-6-30-22(29)13-17/h4,6,13,18,20-21,35-36H,3,5,7-12,14-16H2,1-2H3,(H,31,37)(H,32,33,38)/p+1/t18-,20+,21-,27+,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=105.387 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 593.169 g/mol | logS: -4.3257 | SlogP: 1.28067 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0636761 | Sterimol/B1: 2.21896 | Sterimol/B2: 6.17191 | Sterimol/B3: 6.44706 | |||
| Sterimol/B4: 9.95756 | Sterimol/L: 19.0535 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 863.808 | Positive charged surface: 589.593 | Negative charged surface: 274.215 | Volume: 541.5 | |||
| Hydrophobic surface: 622.135 | Hydrophilic surface: 241.673 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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