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| SMILES: | S=C(N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)Cc1ccccc1)NCCC[NH+]1CCOCC1 |
| InChI: | InChI=1/C27H34N4O4S/c1-33-24-16-21-15-22(26(32)29-23(21)17-25(24)34-2)19-31(18-20-7-4-3-5-8-20)27(36)28-9-6-10-30-11-13-35-14-12-30/h3-5,7-8,15-17H,6,9-14,18-19H2,1-2H3,(H,28,36)(H,29,32)/p+1 |
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Potential Energy Epot(MMFF94)=98.0653 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 511.667 g/mol | logS: -5.82157 | SlogP: 1.9876 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.04936 | Sterimol/B1: 2.3948 | Sterimol/B2: 3.08661 | Sterimol/B3: 5.52322 | |||
| Sterimol/B4: 12.8346 | Sterimol/L: 21.7799 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 849.844 | Positive charged surface: 646.961 | Negative charged surface: 202.883 | Volume: 502.125 | |||
| Hydrophobic surface: 681.443 | Hydrophilic surface: 168.401 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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