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| SMILES: | s1c2c(N(CC(=O)N3CCN(CC3)c3ccccc3)C(=O)N(CCCCCC(=O)NCc3cc4OCO c4cc3)C2=O)cc1 |
| InChI: | InChI=1/C32H35N5O6S/c38-28(33-20-23-10-11-26-27(19-23)43-22-42-26)9-5-2-6-13-36-31(40)30-25(12-18-44-30)37(32(36)41)21-29(39)35-16-14-34(15-17-35)24-7-3-1-4-8-24/h1,3-4,7-8,10-12,18-19H,2,5-6,9,13-17,20-22H2,(H,33,38) |
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Potential Energy Epot(MMFF94)=154.848 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 617.727 g/mol | logS: -5.85256 | SlogP: 4.351 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0210676 | Sterimol/B1: 2.91505 | Sterimol/B2: 3.06525 | Sterimol/B3: 4.82895 | |||
| Sterimol/B4: 9.9258 | Sterimol/L: 29.8992 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 975.614 | Positive charged surface: 626.182 | Negative charged surface: 349.432 | Volume: 566 | |||
| Hydrophobic surface: 777.099 | Hydrophilic surface: 198.515 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.