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| SMILES: | s1c2CC3(C(C(O)C(CC3)C(C(=O)N(CC=C)C)C)C(c2nc1NC(=O)c1ccc(cc1 )C[NH+]1CCN(CC1)C)C)C |
| InChI: | InChI=1/C33H47N5O3S/c1-7-14-37(6)31(41)21(2)25-12-13-33(4)19-26-28(22(3)27(33)29(25)39)34-32(42-26)35-30(40)24-10-8-23(9-11-24)20-38-17-15-36(5)16-18-38/h7-11,21-22,25,27,29,39H,1,12-20H2,2-6H3,(H,34,35,40)/p+1/t21-,22-,25+,27+,29-,33+/m0/s1 |
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Potential Energy Epot(MMFF94)=120.444 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 594.845 g/mol | logS: -5.50054 | SlogP: 3.32557 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0513537 | Sterimol/B1: 2.36381 | Sterimol/B2: 6.15691 | Sterimol/B3: 6.56721 | |||
| Sterimol/B4: 6.69698 | Sterimol/L: 26.5686 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 969.021 | Positive charged surface: 729.432 | Negative charged surface: 239.589 | Volume: 603.375 | |||
| Hydrophobic surface: 739.914 | Hydrophilic surface: 229.107 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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