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| SMILES: | Clc1cc(ccc1)CNC(=O)CCCN1C(=O)c2c(N=C1SCC(=O)Nc1[nH]nc(c1)C)c ccc2 |
| InChI: | InChI=1/C25H25ClN6O3S/c1-16-12-21(31-30-16)29-23(34)15-36-25-28-20-9-3-2-8-19(20)24(35)32(25)11-5-10-22(33)27-14-17-6-4-7-18(26)13-17/h2-4,6-9,12-13H,5,10-11,14-15H2,1H3,(H,27,33)(H2,29,30,31,34) |
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Potential Energy Epot(MMFF94)=75.3627 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 525.033 g/mol | logS: -6.94887 | SlogP: 4.54972 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0292134 | Sterimol/B1: 2.2978 | Sterimol/B2: 3.17426 | Sterimol/B3: 3.83968 | |||
| Sterimol/B4: 16.2985 | Sterimol/L: 20.4521 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 859.684 | Positive charged surface: 490.485 | Negative charged surface: 369.199 | Volume: 470.5 | |||
| Hydrophobic surface: 646.353 | Hydrophilic surface: 213.331 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.