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| SMILES: | s1cccc1C(=O)N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O )C1CC[NH2+]CC1 |
| InChI: | InChI=1/C27H32N6O4S/c28-24(34)21(14-18-15-30-20-5-2-1-4-19(18)20)31-25(35)22-16-32(26(36)17-7-9-29-10-8-17)11-12-33(22)27(37)23-6-3-13-38-23/h1-6,13,15,17,21-22,29-30H,7-12,14,16H2,(H2,28,34)(H,31,35)/p+1/t21-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=85.1152 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 537.665 g/mol | logS: -4.06892 | SlogP: 0.06857 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105621 | Sterimol/B1: 2.59706 | Sterimol/B2: 4.71663 | Sterimol/B3: 6.31502 | |||
| Sterimol/B4: 11.1702 | Sterimol/L: 18.2565 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 795.318 | Positive charged surface: 525.133 | Negative charged surface: 266.664 | Volume: 500.625 | |||
| Hydrophobic surface: 557.246 | Hydrophilic surface: 238.072 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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