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| SMILES: | S(=O)(CCC(NC(=O)C(N(C(=O)CNC(=O)C(NC(=O)C([NH3+])Cc1ccc(O)cc 1)C)C)Cc1ccccc1)CO)C |
| InChI: | InChI=1/C29H41N5O7S/c1-19(32-28(39)24(30)15-21-9-11-23(36)12-10-21)27(38)31-17-26(37)34(2)25(16-20-7-5-4-6-8-20)29(40)33-22(18-35)13-14-42(3)41/h4-12,19,22,24-25,35-36H,13-18,30H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)/p+1/t19-,22+,24-,25+,42+/m1/s1 |
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Potential Energy Epot(MMFF94)=106.573 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 604.749 g/mol | logS: -3.72568 | SlogP: -1.51856 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0612515 | Sterimol/B1: 3.3279 | Sterimol/B2: 4.08765 | Sterimol/B3: 6.32452 | |||
| Sterimol/B4: 11.4224 | Sterimol/L: 24.2558 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1008.02 | Positive charged surface: 661.054 | Negative charged surface: 346.969 | Volume: 580 | |||
| Hydrophobic surface: 700.139 | Hydrophilic surface: 307.881 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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