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| SMILES: | S1CC(NC1)C(=O)NC1CC2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccsc1 |
| InChI: | InChI=1/C21H22N4O3S2/c26-19(17-10-30-11-22-17)23-14-3-5-25-18(8-14)20(27)24-16-2-1-12(7-15(16)21(25)28)13-4-6-29-9-13/h1-2,4,6-7,9,14,17-18,22H,3,5,8,10-11H2,(H,23,26)(H,24,27)/t14-,17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=116.504 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.564 g/mol | logS: -5.19419 | SlogP: 2.1191 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0393034 | Sterimol/B1: 3.18716 | Sterimol/B2: 3.50916 | Sterimol/B3: 3.76316 | |||
| Sterimol/B4: 6.0184 | Sterimol/L: 21.6936 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.686 | Positive charged surface: 380.451 | Negative charged surface: 300.235 | Volume: 389 | |||
| Hydrophobic surface: 469.749 | Hydrophilic surface: 210.937 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.