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| SMILES: | S=C(Nc1ccccc1)NNC(=O)CNC(=O)C1CCCCC1 |
| InChI: | InChI=1/C16H22N4O2S/c21-14(11-17-15(22)12-7-3-1-4-8-12)19-20-16(23)18-13-9-5-2-6-10-13/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,17,22)(H,19,21)(H2,18,20,23) |
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Potential Energy Epot(MMFF94)=91.9815 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.444 g/mol | logS: -4.77484 | SlogP: 1.7007 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0232087 | Sterimol/B1: 3.03563 | Sterimol/B2: 3.06274 | Sterimol/B3: 3.13581 | |||
| Sterimol/B4: 5.6461 | Sterimol/L: 20.6536 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.811 | Positive charged surface: 385.639 | Negative charged surface: 226.172 | Volume: 315.375 | |||
| Hydrophobic surface: 425.742 | Hydrophilic surface: 186.069 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.