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| SMILES: | s1c2c(CCCC2)c(C(=O)NCc2ccccc2)c1NC(=O)CSc1[nH]nc(n1)-c1ccncc 1 |
| InChI: | InChI=1/C25H24N6O2S2/c32-20(15-34-25-29-22(30-31-25)17-10-12-26-13-11-17)28-24-21(18-8-4-5-9-19(18)35-24)23(33)27-14-16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14-15H2,(H,27,33)(H,28,32)(H,29,30,31) |
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Potential Energy Epot(MMFF94)=90.5319 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 504.639 g/mol | logS: -7.99832 | SlogP: 4.73414 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0454603 | Sterimol/B1: 2.21561 | Sterimol/B2: 2.27948 | Sterimol/B3: 5.86926 | |||
| Sterimol/B4: 11.9462 | Sterimol/L: 20.506 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 822.181 | Positive charged surface: 522.264 | Negative charged surface: 299.918 | Volume: 457.375 | |||
| Hydrophobic surface: 615.104 | Hydrophilic surface: 207.077 | |||||
| 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.